Dimitri Van Neck

Associate professor (WE05)
+32 (0)9 264 65 57
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903, 9052 Zwijnaarde
Office n°018

A1 publications

2016

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach , O.B. Ona, O. De Clercq, D.R. Alcoba, A. Torre, L. Lain, D. Van Neck, P. Bultinck , ChemPhysChem , 17 (18), 2881–2889 , 2016 , IF: 3.138 , 8/35 [Q1]
Read-Green resonances in a topological superconductor coupled to a bath , P. Claeys, S. De Baerdemacker, D. Van Neck , Physical Review B , 93 (22), 220503 , 2016 , IF: 3.718 , 16/67 [Q1]
Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods , D.R. Alcoba, A. Torre, L. Lain, G. Massaccesi, O.B. Ona, P.W. Ayers, M. Van Raemdonck, P. Bultinck, D. Van Neck , Theoretical Chemistry Accounts , 135 (6), 153 , 2016 , IF: 1.806 , 92/144 [Q3]
Read-Green resonances in a topological superconductor coupled to a bath , P. Claeys, S. De Baerdemacker, D. Van Neck , Physical Review B , 93 (22) 220503(R) , 2016 , IF: 3.718 , 16/67 [Q1]
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes , S. Wouters, V. Van Speybroeck, D. Van Neck , Journal of Chemical Physics , 145 (5), 054120 , 2016 , IF: 2.894 , 9/35 [Q2]
Maximum probability domains for Hubbard models , G. Acke, S. De Baerdemacker, P. Claeys, M. Van Raemdonck, W. Poelmans, D. Van Neck, P. Bultinck , Molecular Physics , 114 (7-8), 1392-1405 , 2016 , IF: 1.837 , 20/35 [Q1]
Glide of dislocations in < 1 1 1 >{321} slip system: an atomistic study , D. Terentyev, A. Bakaev, D. Van Neck, E. Zhurkin , Philosophical Magazine , 96 (1), 71-83 , 2016 , IF: 1.632 , 17/73 [Q1]

2015

Eigenvalue-based determinants for scalar products and form factors in Richardson–Gaudin integrable models coupled to a bosonic mode , P. Claeys, S. De Baerdemacker, M. Van Raemdonck, D. Van Neck , Journal of Physics A: Mathematical and Theoretical , 48 (42), 425201 , 2015 , IF: 1.933 , 11/53 [Q1]
PPV Polymerization via the Gilch Route: Diradical Character of Monomers , J.D. Nikolic, S. Wouters, J. Romanova, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, D. Van Neck, M. Waroquier, V. Van Speybroeck, S. Catak , Chemistry - A European Journal , 21, 19176-19185 , 2015 , IF: 5.771 , 24/163 [Q1]
Variational optimization of the second order density matrix corresponding to a seniority-zero configuration interaction wave function , W. Poelmans, M. Van Raemdonck, B. Verstichel, S. De Baerdemacker, A. Torre, L. Lain, G. Massaccesi, D. Alcoba, P. Bultinck, D. Van Neck , Journal of Chemical Theory and Computation (JCTC) , 11 (9), 4064–4076 , 2015 , IF: 5.301 , 5/35 [Q1]
Polynomial scaling approximations and Dynamic Correlation Corrections to Doubly Occupied Configuration Interaction wave functions , M. Van Raemdonck, D. Alcoba, W. Poelmans, S. De Baerdemacker, A. Torre, L. Lain, G. Massaccesi, D. Van Neck, P. Bultinck , Journal of Chemical Physics , 143 (10), 104106 , 2015 , IF: 2.894 , 9/35 [Q2]
Energetic stability of solute-carbon-vacancy complexes in bcc iron , A. Bakaev, D. Terentyev, E. Zhurkin, D. Van Neck , Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms , 352, 47-50 , 2015 , IF: 1.389 , 5/32 [Q1]
Eigenvalue-based method and form-factor determinant representations for integrable XXZ Richardson-Gaudin models , P. Claeys, S. De Baerdemacker, M. Van Raemdonck, D. Van Neck , Physical Review B , 91 (15), 155102 , 2015 , IF: 3.718 , 16/67 [Q1]
CheMPS2: Improved DMRG-SCF routine and correlation functions , S. Wouters, W. Poelmans, S. De Baerdemacker, P.W. Ayers, D. Van Neck , Computer Physics Communications , 191, 235-237 , 2015 , IF: 3.635 , 1/53 [Q1]

2014

A hybrid configuration interaction treatment based on seniority number and excitation schemes , D.R. Alcoba, A. Torre, L. Lain, O.B. Ona, P. Capuzzi, M. Van Raemdonck, P. Bultinck, D. Van Neck , Journal of Chemical Physics , 141 (24), 244118 , 2014 , IF: 2.952 , 8/34 [Q1]
Non-Variational Orbital Optimization Techniques for the AP1roG Wave Function , K. Boguslawski, P. Tecmer, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck , Journal of Chemical Theory and Computation (JCTC) , 10 (11), 4873-4882 , 2014 , IF: 5.498 , 5/34 [Q1]
The density matrix renormalization group for ab initio quantum chemistry , S. Wouters, D. Van Neck , European Physical Journal D , 68 (9), 272 , 2014 , IF: 1.228 , 52/86 [Q3]
Synergetic Effects of Mn and Si in the Interaction with Point Defects in bcc Fe , A. Bakaev, D. Terentyev, X. He, D. Van Neck , Journal of Nuclear Materials , 455 (1-3), 5-9 , 2014 , IF: 1.865 , 2/34 [Q1]
Dislocation mechanism of deuterium retention in tungsten under plasma implantation , V. Dubinko, D. Terentyev, P. Grigorev, A. Bakaev, G. Van Oost, F. Gao, D. Van Neck, E. Zhurkin , Journal of Physics: Condensed Matter , 26, 395001 , 2014 , IF: 2.346 , 20/67 [Q2]
Review of many-body central force potentials for tungsten , G. Bonny, D. Terentyev, A. Bakaev, P. Grigorev, D. Van Neck , Modelling and Simulation in Materials Science and Engineering , 22, 053001 , 2014 , IF: 2.167 , 77/259 [Q2]
Interaction of carbon-vacancy complex with minor alloying elements of ferritic steels , A. Bakaev, D. Terentyev, X. He, E. Zhurkin, D. Van Neck , Journal of Nuclear Materials , 451 (1-3), 82-87 , 2014 , IF: 1.865 , 2/34 [Q1]
Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) , S. Wouters, T. Bogaerts, P. Van der Voort, V. Van Speybroeck, D. Van Neck , Journal of Chemical Physics , 140, 241103 , 2014 , IF: 2.952 , 8/34 [Q1]
Projector quantum Monte Carlo with matrix product states , S. Wouters, B. Verstichel, D. Van Neck, G. K.-L. Chan , Physical Review B , 90, 045104 , 2014 , IF: 3.736 , 14/67 [Q1]
Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal , K. Boguslawski, P. Tecmer, P.A. Limacher, P.A. Johnson, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck , Journal of Chemical Physics , 140 (21), 214114 , 2014 , IF: 2.952 , 8/34 [Q1]
Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals , P.A. Limacher, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, P. Bultinck , Physical Chemistry Chemical Physics (PCCP) , 16 (11), 5061-5065 , 2014 , IF: 4.493 , 6/34 [Q1]
Efficient description of strongly correlated electrons with mean-field cost , K. Boguslawski, P. Tecmer, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck , Physical Review B , 89 (20), 201106 , 2014 , IF: 3.736 , 14/67 [Q1]
CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry , S. Wouters, W. Poelmans, P.W. Ayers, D. Van Neck , Computer Physics Communications , 185 (6), 1501-1514 , 2014 , IF: 3.112 , 1/54 [Q1]
Exact solution of the p(x) + ip(y) pairing Hamiltonian by deforming the pairing algebra , M. Van Raemdonck, S. De Baerdemacker, D. Van Neck , Physical Review B , 89, 155136 , 2014 , IF: 3.736 , 14/67 [Q1]
The influence of orbital rotation on the energy of closed-shell wavefunctions , P.A. Limacher, T.D. Kim, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, P. Bultinck , Molecular Physics , 112 (5-6), 853-862 , 2014 , IF: 1.720 , 18/34 [Q3]
Variational optimization of the 2DM: approaching three-index accuracy using extended cluster constraints , B. Verstichel, W. Poelmans, S. De Baerdemacker, S. Wouters, D. Van Neck , European Physical Journal B , 87(3), 59 , 2014 , IF: 1.345 , 44/67 [Q3]
Interaction of minor alloying elements of high-Cr ferritic steels with lattice defects: An ab initio study , A. Bakaev, D. Terentyev, G. Bonny, T.P.C. Klaver, P. Olsson, D. Van Neck , Journal of Nuclear Materials , 444 (1-3), 237-246 , 2014 , IF: 1.865 , 2/34 [Q1]
Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states , N. Nakatani, S. Wouters, D. Van Neck, G. K.-L. Chan , Journal of Chemical Physics , 140 (2), 024108 , 2014 , IF: 2.952 , 8/34 [Q1]

2013

Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods , S. Wouters, N. Nakatani, D. Van Neck, G. K.-L. Chan , Physical Review B , 88, 075122 , 2013 , IF: 3.664 , 14/67 [Q1]
The sharp-G N-representability condition , P.A. Johnson, P.W. Ayers, B. Verstichel, D. Van Neck, H. van Aggelen , Computational and Theoretical Chemistry , 1003 (2013), 32-36 , 2013 , IF: 1.368 , 96/136 [Q3]
Perturbations on the superconducting state of metallic nanoparticles: influence of geometry and impurities , M. Van Raemdonck, S. De Baerdemacker, D. Van Neck , The European Physical Journal D , 67 (2013), 14 , 2013
A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals , P.A. Limacher, P.W. Ayers, S. De Baerdemacker, D. Van Neck, P. Bultinck , Journal of Chemical Theory and Computation (JCTC) , 9 (3), 1394-1401 , 2013 , IF: 5.310 , 3/33 [Q1]
A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals , P.A. Johnson, P.W. Ayers, P.A. Limacher, S. De Baerdemacker, D. Van Neck, P. Bultinck , Computational and Theoretical Chemistry , 1003 (2013), 101-113 , 2013 , IF: 1.368 , 96/136 [Q3]
Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices , H. van Aggelen, B. Verstichel, G. Acke, M. Degroote, P. Bultinck, P.W. Ayers, D. Van Neck , Computational and Theoretical Chemistry , 1003 (2013), 50-54 , 2013 , IF: 1.368 , 96/136 [Q4]
Extensive v2DM study of the one-dimensional Hubbard model for large lattice sizes: Exploiting translational invariance and parity , B. Verstichel, H. van Aggelen, W. Poelmans, S. Wouters, D. Van Neck , Computational and Theoretical Chemistry , 1003 (2013), 12-21 , 2013 , IF: 1.368 , 96/136 [Q3]

2012

On the thermal stability of vacancy–carbon complexes in alpha iron , D. Terentyev, G. Bonny, A. Bakaev, D. Van Neck , Journal of Physics: Condensed Matter , 24, 385401 , 2012 , IF: 2.355 , 20/68 [Q2]
Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method , A. Cedillo, D. Van Neck, P. Bultinck , Theoretical Chemistry Accounts , 131(6), 1227 , 2012 , IF: 2.233 , 62/134 [Q2]
Variational two-particle density matrix calculation for the Hubbard model below half filling using spin-adapted lifting conditions , B. Verstichel, H. van Aggelen, W. Poelmans, D. Van Neck , Physical Review Letters , 108 (21), 213001 , 2012 , IF: 7.943 , 5/83 [Q1]
Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations , S. Wouters, P.A. Limacher, D. Van Neck, P.W. Ayers , Journal of Chemical Physics , 136, 134110 , 2012 , IF: 3.164 , 8/34 [Q1]
Accuracy of the Faddeev random phase approximation for light atoms , C. Barbieri, D. Van Neck, M. Degroote , Physical Review A , 85 (1) 012501 , 2012 , IF: 3.042 , 7/79 [Q1]
Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods , P. Bultinck, D. Van Neck, G. Acke, P.W. Ayers , Physical Chemistry Chemical Physics (PCCP) , 14, 2408-2416 , 2012 , IF: 3.829 , 6/34 [Q1]
Stockholder Projector Analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors , D. Vanfleteren, D. Van Neck, P. Bultinck, P.W. Ayers, M. Waroquier , Journal of Chemical Physics , 136, 014107 , 2012 , IF: 3.164 , 8/34 [Q1]
Considerations on describing non-singlet spin states in variational second order density matrix methods , H. van Aggelen, B. Verstichel, P. Bultinck, D. Van Neck, P.W. Ayers , Journal of Chemical Physics , 136, 014110 , 2012 , IF: 3.164 , 8/34 [Q1]

2011

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density , D. Vanfleteren, D. Ghillemijn, D. Van Neck, P. Bultinck, M. Waroquier, P.W. Ayers , Journal of Computational Chemistry , 32 (16), 3485–3496 , 2011 , IF: 4.583 , 25/152 [Q1]
Variational density matrix optimization using semidefinite programming , B. Verstichel, H. van Aggelen, D. Van Neck, P.W. Ayers, P. Bultinck , Computer Physics Communications , 182 (9), 2025-2028 , 2011 , IF: 3.268 , 2/55 [Q1]
Faddeev random phase approximation for molecules , M. Degroote, D. Van Neck, C. Barbieri , Computer Physics Communications , 182 (9) 1995-1998 , 2011 , IF: 3.268 , 2/55 [Q1]
A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix , B. Verstichel, H. van Aggelen, D. Van Neck, P. Bultinck, S. De Baerdemacker , Computer Physics Communications , 182 (6), 1235-1244 , 2011 , IF: 3.268 , 2/55 [Q1]
The significance of parameters in charge equilibration models , T. Verstraelen, P. Bultinck, V. Van Speybroeck, P.W. Ayers, D. Van Neck, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 7 (6), 1750-1764 , 2011 , IF: 5.215 , 2/32 [Q1]
Faddeev random-phase approximation for molecules , M. Degroote, D. Van Neck, C. Barbieri , Physical Review A , 83, 042517 , 2011 , IF: 2.878 , 8/77 [Q1]
Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth , M. Van Houteghem, T. Verstraelen, D. Van Neck, C. Kirschhock, J.A. Martens, M. Waroquier, V. Van Speybroeck , Journal of Chemical Theory and Computation (JCTC) , 7, 1045-1061 , 2011 , IF: 5.215 , 2/32 [Q1]
A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss , D. Ghillemijn, P. Bultinck, D. Van Neck, P.W. Ayers , Journal of Computational Chemistry , 32, 1561-1567 , 2011 , IF: 4.583 , 25/152 [Q1]
Variational second order density matrix study of F3−: Importance of subspace constraints for size-consistency , H. van Aggelen, B. Verstichel, P. Bultinck, D. Van Neck, P.W. Ayers, D.L. Cooper , Journal of Chemical Physics , 134, 054115 , 2011 , IF: 3.333 , 7/32 [Q1]
Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian , A. Ghysels, H. Lee Woodcock III, J.D. Larkin, B.T. Miller, Y. Shao, J. Kong, D. Van Neck, V. Van Speybroeck, M. Waroquier, B.R. Brooks , Journal of Chemical Theory and Computation (JCTC) , 7 (2), 496–514 , 2011 , IF: 5.215 , 2/32 [Q1]

2010

Partitioning of the molecular density matrix over atoms and bonds , D. Vanfleteren, D. Van Neck, P. Bultinck, P.W. Ayers, M. Waroquier , Journal of Chemical Physics , 132, 164111 , 2010 , IF: 2.921 , 7/33 [Q1]
Nonlocal extension of the dispersive optical model to describe data below the Fermi energy , W.H. Dickhoff, D. Van Neck, S.J. Waldecker, R.J. Charity, L.G. Sobotka , Physical Review C , 82, 054306 , 2010 , IF: 3.416 , 3/21 [Q1]
Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series , H. van Aggelen, B. Verstichel, P. Bultinck, D. Van Neck, P.W. Ayers, D.L. Cooper , Journal of Chemical Physics , 132, 114112 , 2010 , IF: 2.920 , 7/33 [Q1]
Electron penetration into the nucleus and its effect on the quadrupole interaction , K. Koch, K. Koepernik, D. Van Neck, H. Rosner, S. Cottenier , Physical Review A , 81, 032507 , 2010 , IF: 2.861 , 9/78 [Q1]
Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior , B. Verstichel, H. van Aggelen, D. Van Neck, P.W. Ayers, P. Bultinck , Journal of Chemical Physics , 132, 114113 , 2010 , IF: 2.920 , 7/33 [Q1]
Comparative study of various normal mode analysis techniques based on partial Hessians , A. Ghysels, V. Van Speybroeck, E. Pauwels, S. Catak, B.R. Brooks, D. Van Neck, M. Waroquier , Journal of Computational Chemistry , 31 (5), 994-1007 , 2010 , IF: 4.050 , 28/147 [Q1]
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors , D. Vanfleteren, D. Van Neck, P. Bultinck, P.W. Ayers, M. Waroquier , Journal of Chemical Physics , 133, 231103 , 2010 , IF: 2.920 , 7/33 [Q1]

2009

Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach , A. Ghysels, D. Van Neck, B.R. Brooks, V. Van Speybroeck, M. Waroquier , Journal of Chemical Physics , 130 (8), 084107 , 2009 , IF: 3.093 , 6/33 [Q1]
Ab-initio Green's Functions Calculations of Atoms , C. Barbieri, D. Van Neck , AIP Conference Proceedings , 1120, 104-108 , 2009
Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon , B. Verstichel, H. van Aggelen, D. Van Neck, P.W. Ayers, P. Bultinck , Physical Review A , 80 (3), 032508 , 2009 , IF: 2.866
Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited , D. Vanfleteren, D. Van Neck, P.W. Ayers, R.C. Morrison, P. Bultinck , Journal of Chemical Physics , 130 (19), 194104 , 2009 , IF: 3.093
Early stages of α-α′ phase separation in Fe-Cr alloys: An atomistic study , G. Bonny, D. Terentyev, L. Malerba, D. Van Neck , Physical Review B , 79 (10), 104207 , 2009 , IF: 3.475
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules , A. Ghysels, V. Van Speybroeck, E. Pauwels, D. Van Neck, B.R. Brooks, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 5 (5), 1203-1215 , 2009 , IF: 4.804 , 2/33 [Q1]
Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms , H. van Aggelen, P. Bultinck, B. Verstichel, D. Van Neck, P.W. Ayers , Physical Chemistry Chemical Physics (PCCP) , 11 (27), 5558-5560 , 2009 , IF: 4.116
Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes , P. Bultinck, D.L. Cooper, D. Van Neck , Physical Chemistry Chemical Physics (PCCP) , 11 (18), 3424-3429 , 2009 , IF: 4.116

2008

Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach , A. Ghysels, V. Van Speybroeck, T. Verstraelen, D. Van Neck, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 4 (4) 614-625 , 2008 , IF: 4.274 , [Q1]

2007

Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems , A. Ghysels, D. Van Neck, M. Waroquier , Journal of Chemical Physics , 127 (16), 164108 , 2007 , IF: 3.044
Vibrational Modes in partially optimized molecular systems , A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier , Journal of Chemical Physics , 126 (22), 224102 , 2007 , IF: 3.044
The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 3 (4), 1420–1434 , 2007 , IF: 4.308

2006

Quasiparticle properties in a density-functional framework , D. Van Neck, S. Verdonck, G. Bonny, P.W. Ayers, M. Waroquier , Physical Review A , 74 (4), 042501 , 2006 , IF: 3.047
Characterization of the electron propagator with a GW-like self-energy in closed-shell atoms , S. Verdonck, D. Van Neck, P.W. Ayers, M. Waroquier , Physical Review A , 74 (6), 062503 , 2006 , IF: 3.047
An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities , P. Vansteenkiste, V. Van Speybroeck, D. Van Neck, M. Waroquier , Journal of Chemical Physics , 124 (4), 044314 , 2006 , IF: 3.166

2005

Spectral functions in an exactly solvable self-bound A-body system , D. Van Neck, S. Rombouts, S. Verdonck , Physical Review C , 72 (5), 054318 , 2005 , IF: 3.610
Discrete approach to self-consistent GW calculations in an electron gas , Y. Dewulf, D. Van Neck, M. Waroquier , Physical Review B , 71 (24),245122 , 2005 , IF: 3.185
The nuclear symmetry energy , A.E.L. Dieperink, D. Van Neck , Journal of Physics: Conference series , 20(1),160-164 , 2005
Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes? , V. Van Speybroeck, P. Vansteenkiste, D. Van Neck, M. Waroquier , Chemical Physics Letters , 402 (4-6), 479 - 484 , 2005 , IF: 2.438

2003

Saturation of Nuclear Matter and Short-Range Correlations , Y. Dewulf, W.H. Dickhoff, D. Van Neck, E.R. Stoddard, M. Waroquier , Physical Review Letters , 90 (15), 152501 , 2003 , IF: 7.035
Ab initio study on elementary radical reactions in coke formation , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , International Journal of Quantum Chemistry , 91(3), 384-388 , 2003 , IF: 1.171
Electromagnetic interaction in chiral quantum hadrodynamics and decay of vector and axial-vector mesons , A.Y. Korchin, D. Van Neck, M. Waroquier , Physical Review C , 67 (1), 015207 , 2003 , IF: 2.708
Nuclear symmetry energy and the neutron skin in neutron-rich nuclei , A.E.L. Dieperink, Y. Dewulf, D. Van Neck, M. Waroquier, V. Rodin , Physical Review C , 68(6), 064307 , 2003 , IF: 2.708
Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems , K. Peirs, D. Van Neck, M. Waroquier , International Journal of Quantum Chemistry , 91 (2), 113-118 , 2003 , IF: 1.171
Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms , K. Peirs, D. Van Neck, M. Waroquier , Physical Review A , 67 (1), 012505 , 2003 , IF: 2.589

2002

Compton Scattering on the Proton and Light Nuclei in the \Delta-Resonance Region , L. Van Daele, D. Van Neck, M. Waroquier, A.Y. Korchin , Acta Physica Polonica B , 33(3), 847-871 , 2002
Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems , K. Peirs, D. Van Neck, M. Waroquier , Journal of Chemical Physics , 117(9), 4095-4105 , 2002
Maximum occupation number for composite boson states , S. Rombouts, D. Van Neck, K. Peirs, L. Pollet , Modern Physics Letters A (MPLA) , 17 (29), 1899-1907 , 2002
Effects of self-consistency in a Green’s function description of saturation in nuclear matter , Y. Dewulf, D. Van Neck, M. Waroquier , Physical Review C , 65(5), 054316 , 2002
Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III) , V. Van Speybroeck, D. Van Neck, M. Waroquier , Journal of Physical Chemistry A , 106 (38), 8945-8950 , 2002 , IF: 2.765

2001

Coherent Compton scattering on light nuclei in the Δ-resonance region , L. Van Daele, A.Y. Korchin, D. Van Neck, O. Scholten, M. Waroquier , Physical Review C , 65 (1), 014613 , 2001
v-representability of one-body density matrices , D. Van Neck, M. Waroquier, K. Peirs, V. Van Speybroeck , Physical Review A , 64 (4), 042512 , 2001 , IF: 2.810
Improved lower bounds for the ground-state energy of many-body systems , D. Van Neck, Y. Dewulf, M. Waroquier , Physical Review A , 63, 062107 , 2001
Reply to "Comment on "Radiative proton-deuteron capture in a gauge invariant relativistic model" , A.Y. Korchin, D. Van Neck, O. Scholten, M. Waroquier , Physical Review C , 63 (1), 019802 , 2001
Ab Initio Study of Radical Reactions: Cyclization Pathways for the Butylbenzene Radical (II) , V. Van Speybroeck, Y. Borremans, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , Journal of Physical Chemistry A , 105 (32), 7713–7723 , 2001 , IF: 2.630
Self-consistent solution of Dyson’s equation up to second order for atomic systems , D. Van Neck, K. Peirs, M. Waroquier , Journal of Chemical Physics , 115 (1), 15-25 , 2001
Short-range correlations in muclear matter using Green's functions within a discrete pole approximation , Y. Dewulf, D. Van Neck, M. Waroquier , Physics Letters B , 510 (1-4), 89-97 , 2001

2000

Ab initio study of radical addition reactions: Addition of a primary ethylbenzene radical to ethene (I) , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , Journal of Physical Chemistry A , 104 (46), 10939–10950 , 2000 , IF: 2.754

Non CMM publications (A1)

Radiative proton-deuteron capture in a gauge invariant relativistic model , A.Y. Korchin, D. Van Neck, O. Scholten, M. Waroquier , Physical Review C , 59 (4), 1890-1905 , 1999
Correlation effects in single-particle overlap functions and one-nucleon removal reactions , M.K. Gaidarov, K.A. Pavlova, S.S. Dimitrova, M.V. Stoitsov, A.N. Antonov, D. Van Neck, H. Müther , Physical Review C , 60 (2), 024312 , 1999
Relationships between two-particle overlap functions and the two-body density matrix for many-fermion systems , A.N. Antonov, S.S. Dimitrova, M.V. Stoitsov, D. Van Neck, P. Jeleva , Physical Review C , 59 (2), 722-725 , 1999
Production of e+ e− pairs in proton-deuteron capture to 3He , A.Y. Korchin, D. Van Neck, M. Waroquier, O. Scholten, A.E.L. Dieperink , Physics Letters B , 441 (1-4), 17-26 , 1998
Investigation of the 10B(γ,p) reaction using tagged photons , L.J. de Bever, D. Branford, J.-O. Adler, B.-E. Andersson, I. Bobeldijk, T. Davinson, R.S. Hicks, D.G. Ireland, K. Livingston, R.L.J. van der Meer, R.A. Miskimen, D. Van Neck, L. Isaksson, R.D. Page, G.A. Peterson, J. Rahighi, H. Ruijter, B. Schröder, G. van der Steenhoven, P.J. Woods, K. Wang, A.C. Schotter , Physical Review C , 58 (2), 981-986 , 1998
Single-particle properties in self-bound systems , D. Van Neck, M. Waroquier , Physical Review C , 58 (6), 3359-3367 , 1998
Center-of-mass effects on the quasihole spectroscopic factors in the 16O(e,e′p) reaction , D. Van Neck, M. Waroquier, A.E.L. Dieperink, S.C. Pieper, V.R. Pandharipande , Physical Review C , 57 (5), 2308-2315 , 1998
Radial Dependence of the Nucleon Effective Mass in 10B , L.J. de Bever, H.P. Blok, R.S. Hicks, C.W. De Jager, N. Kalantar-Nayestanaki, J.J. Kelly, L. Lapikás, R.A. Miskimen, D. Van Neck, G.A. Peterson, G. van der Steenhoven, H. De Vries , Physical Review Letters , 80 (18), 3924-3927 , 1998
Nuclear overlap functions determined by the asymptotic behavior of the one-body density matrix , D. Van Neck, L. Van Daele, Y. Dewulf, M. Waroquier , Physical Review C , 56 (3), 1398-1409 , 1997
Nucleon-nucleon correlations and the Coulomb Displacement Energy , D. Van Neck, M. Waroquier, K. Heyde , Heavy Ion Physics , 6 (1-4), 29-36 , 1997
Photon-induced proton knockout from 208Pb and 12C , E.C. Aschenauer, C. Van den Abeele, J.-O. Adler, B.-E. Andersson, L.J. de Bever, I. Bobeldijk, D. Branford, S.A. Bulychjov, T. Davinson, K. Hansen, D.G. Ireland, L. Isaksson, D. Ivanov, D.G. Johnstone, A. Khanov, L. Lapikás, R.A. Lindgren, G. De Meyer, D. Van Neck, B. Nilsson, H. Ruijter, D. Ryckbosch, A. Sandell, A.C. Shotter, B. Schröder, V. Van der Sluys, G. van der Steenhoven, P. Svensson, M.A. van Uden, R.E. Van de Vyver , Nuclear Physics A , 615 (1), 33-51 , 1997
Long-range correlations in finite nuclei: comparison of two self-consistent treatments , Y. Dewulf, D. Van Neck, L. Van Daele, M. Waroquier , Physics Letters B , 396, 7-14 , 1997
Natural orbitals, overlap functions, and mean-field orbitals in an exactly solvable A-body system , D. Van Neck, A.E.L. Dieperink, M. Waroquier , Physical Review C , 53 (5), 2231-2242 , 1996
Pion and photon induced reactions on the nucleon in a unitary model , O. Scholten, A.Y. Korchin, V. Pascalutsa, D. Van Neck , Physics Letters B , 384 (1-4), 13-19 , 1996
Single-particle properties in an exactly solvable $A$-body system , D. Van Neck, A.E.L. Dieperink, M. Waroquier , Zeitschrift für Physik , 355 (2), 107-109 , 1996
The mass-dependence of meson-exchange currents in the reaction (gamma,p) , E.C. Aschenauer, I. Bobeldijk, D.G. Ireland, L. Lapikás, D. Van Neck, B. Schröder, V. Van der Sluys, G. van der Steenhoven, R.E. Van de Vyver , Physics Letters B , 389 (3), 470-474 , 1996
Low-energy theorems for virtual nucleon-nucleon bremssrahlung; formalism and results , A.Y. Korchin, O. Scholten, D. Van Neck , Nuclear Physics A , 602 (3-4), 423-448 , 1996
Spectral function for finite nuclei in the local-density approximation , D. Van Neck, A.E.L. Dieperink, E. Moya de Guerra , Physical Review C , 51 (4), 1800-1808 , 1995
Dilepton production from virtual bremsstrahlung induced by proton capture , D. Van Neck, A.E.L. Dieperink, O. Scholten , Nuclear Physics A , 574 (4), 643-658 , 1994
Proton hole states in 208Pb, studied by means of a self-consistent solution of the second-order Dyson equation for single-particle propagators , D. Van Neck, M. Waroquier, V. Van der Sluys, K. Heyde , Nuclear Physics A , 563 (1), 1-20 , 1993
Fragmentation of single-particle strength in spherical open-shell nuclei: Application to the spectral functions in 142Nd , V. Van der Sluys, D. Van Neck, M. Waroquier, J. Ryckebusch , Nuclear Physics A , 551 (2), 210-240 , 1993
Occupation numbers in a shell-model approach , D. Van Neck, M. Waroquier, V. Van der Sluys, J. Ryckebusch , Physics Letters B , 274 (2), 143-148 , 1992
Electron-induced proton knock-out from 30Si, 31P and 32S , J. Wesseling, C.W. De Jager, L. Lapikás, H. De Vries, M.N. Harakeh, N. Kalantar-Nayestanaki, L.W. Fagg, R.A. Lindgren, D. Van Neck , Nuclear Physics A , 547 (3), 519-541 , 1992
Proton spectral functions for the hole states in 89Y using a self-consistent microscopic formalism , D. Van Neck, M. Waroquier, J. Ryckebusch , Physics Letters B , 249 (2), 157-162 , 1990
Coincidence 58Ni(e, e′pi) cross sections at moderate energy and momentum transfer , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Nuclear Physics A , 505 (3-4), 755-778 , 1989
(e, e' p) study of the continuum of 58Ni above the giant resonance re , K. Reiner, P. Grabmayr, G. Mauser, G. Mertens, G.J. Wagner, J. Friedrich, N. Voegler, K.T. Knöpfle, J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Physics Letters B , 228 (1), 31-36 , 1989
Quasi-elastic 16O(e, e′ p) cross sections in a self-consistent microscopic model , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Physics Letters B , 216 (3-4), 252-256 , 1989
Aspects of the final-state interaction and long-range correlations in quasi-elastic (e, e′p) and (e, e′n) reactions , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Nuclear Physics A , 503 (3-4), 694-722 , 1989
On the separation between the longitudinal and transverse strength in quasi-elastic (e, e′p) reactions , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Physics Letters B , 222 (2), 183-187 , 1989

A2 publications

2006

Nuclear equation of state and the structure of neutron stars , A.E.L. Dieperink, D. Van Neck, Y. Dewulf, V. Rodin , Nato Science series: Superdense QCD Matter and Compact Stars , 20 (1), 1742-6588 | ISSN 1742-6588 (Print) ISSN 1742-6596 (Online) , 2006

B publications

2006

Many-Body Theory Exposed! Propagator Description of Quantum Mechanics in Many-Body Systems , W.H. Dickhoff, D. Van Neck , World Scientific Publishing Company , ISBN 978-9812813794 , 2006

P1 publications

2015

Normal mode analysis of macromolecular systems with the mobile block Hessian method , A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier , AIP Conference Proceedings , 1642 (2015), 559 , 2015
The Dicke model as the contraction limit of a pseudo-deformed Richardson-Gaudin model , P. Claeys, S. De Baerdemacker, M. Van Raemdonck, D. Van Neck , Journal of Physics Conference Series , 597, UNSP 012025 , 2015

2014

Probing pairing correlations in Sn isotopes using Richardson-Gaudin integrability , S. De Baerdemacker, V. Hellemans, R. van den Berg, J.-S. Caux, K. Heyde, M. Van Raemdonck, D. Van Neck, P.A. Johnson, A. Buekenhoudt , Journal of Physics: Conference series , 533, 012058 , 2014

2006

The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES , Volume: 7A-B, pp. 576-579 , 2006

Invited talks

2017

Richardson-Gaudin models and topological superconductivity , P. Claeys, S. De Baerdemacker, D. Van Neck , Q-Top: Quantum and Topological Matter meeting , Leiden University, The Netherlands , Fri, 03/02/2017

2016

Richardson-Gaudin models: What can we learn from (breaking) symmetry? , P. Claeys, S. De Baerdemacker, D. Van Neck , Institute of Physics , Amsterdam, The Netherlands , Wed, 23/11/2016
Richardson-Gaudin models: What can we learn from (breaking) symmetry? , P. Claeys, S. De Baerdemacker, D. Van Neck , Institut de Recherche en Mathématique et Physique , Louvain-la-Neuve, Belgium , Wed, 12/10/2016

2015

N-representability conditions on the three-particle density matrix constrained to wave functions of the DOCI class , D. Van Neck , Workshop on Quantum Marginals and Numerical Ranges , Guelph, Canada , Mon, 17/08/2015 to Fri, 21/08/2015

2014

Segregation-induced embrittlement in RPV steels: assessment by atomistic simulations , A. Bakaev, D. Terentyev, G. Bonny, E. Zhurkin, D. Van Neck , 8th ENEN PhD Event 2014 , Burgos, Spain , Wed, 09/07/2014 to Thu, 10/07/2014

2011

Nonstandard N-representability constraints and their application to chemical and physical systems , D. Van Neck,B. Verstichel,H. van Aggelen,P. Bultinck,P.W. Ayers , ACS Fall Meeting, Symposium on Reduced Density Matrices in Quantum Chemistry and Physics , Denver, USA , Sun, 28/08/2011 to Thu, 01/09/2011

Talks

2016

Read-Green resonances in an integrable superconductor coupled to a bath , P. Claeys, S. De Baerdemacker, D. Van Neck , XXIVth International Conference on Integrable Systems and Quantum symmetries (ISQS-24) , Prague, Czech Republic , Tue, 14/06/2016 to Sat, 18/06/2016
When two is better than one: the seniority scheme as a new tool to build wave functions , S. De Baerdemacker, P. Claeys, W. Poelmans, D. Van Neck, P. Bultinck, M. Van Raemdonck, P.W. Ayers, P.A. Limacher, P.A. Johnson, K. Boguslawski, P. Tecmer , QCB12 , Leuven, Belgium , Tue, 16/02/2016

2015

Integrable Dicke and Jaynes-Cummings models, and extensions , S. De Baerdemacker, P. Claeys, D. Van Neck , XXXth International Colloquium on Group Theoretical Methods in Physics , Ghent, Belgium , 27 , Tue, 14/07/2015 to Sat, 18/07/2015

2014

A mechanistic investigation of the manganese-salen epoxidation , T. Bogaerts, A. Van Yperen-De Deyne, S. Wouters, D. Van Neck, P. Van der Voort, V. Van Speybroeck , 15th International Conference on Theoretical Aspects of Catalysis (ICTAC15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
Unraveling the mechanism of the manganese-salen epoxidation , T. Bogaerts, A. Van Yperen-De Deyne, S. Wouters, D. Van Neck, P. Van der Voort, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014

2013

Ab initio study of synergetic effects of Mn and Si in the interaction with point defects in BCC Fe , A. Bakaev, D. Terentyev, D. Van Neck , 5th Workshop on Nuclear Fe Alloys (n-FAME) , Rome, Italy , Thu, 28/11/2013 to Fri, 29/11/2013
Richardson-Gaudin Integrable Systems (and Beyond) for Strongly Correlated Quantum Many-Body Systems , S. De Baerdemacker, P.W. Ayers, P. Bultinck, P.A. Johnson, P.A. Limacher, D. Van Neck, M. Van Raemdonck , MQM 2013 , Lugano, Switzerland , Sun, 02/06/2013 to Fri, 07/06/2013

2012

Variational optimization of second order density matrices: the past, the present and the future , H. van Aggelen, B. Verstichel, P. Bultinck, D. Van Neck, P.W. Ayers , DFTM2012 , Ghent Univeristy, Het Pand, Ghent, Belgium , O10 , Sun, 01/04/2012 to Fri, 06/04/2012

2010

Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method , A. Ghysels, H. Lee Woodcock III, Y. Shao, J. Kong, B.R. Brooks, D. Van Neck, V. Van Speybroeck, M. Waroquier , North American Meeting on Industrial and Applied Mathematics (NAMIAM) , Huatulco, Mexico , Mon, 06/12/2010 to Sat, 11/12/2010
Electron penetration into the nucleus and its effect on the quadrupole interaction , K. Koch, K. Koepernik, D. Van Neck, S. Cottenier , 3rd Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions , CERN, Geneva, Switzerland , Mon, 13/09/2010 to Fri, 17/09/2010

2009

Normal mode analysis of macromolecular systems with the Mobile Block Hessian method , A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier , International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009) , Rhodos, Greece
4 pages
Tue, 29/09/2009 to Sun, 04/10/2009
Variational Reduced Density Matrix Theory: Successes and Failures , P.W. Ayers, D. Van Neck, P. Bultinck, H. van Aggelen, B. Verstichel , Seventh Canadian Computational Chemistry Conference (CCCC7) , Dalhousie, Canada , Mon, 20/07/2009 to Fri, 24/07/2009
Dissociation curves from variational second order density matrices: an Atoms in Molecules perspective , P. Bultinck, H. van Aggelen, B. Verstichel, D. Van Neck, P.W. Ayers , 92nd Canadian Chemistry Conference , Hamilton, Canada , Sat, 30/05/2009 to Fri, 05/06/2009

2007

New force-field models for biporous zeolites with guest molecules , T. Verstraelen, P.W. Ayers, D. Van Neck, V. Van Speybroeck, M. Waroquier , Advanced micro- and mesoporous materials , Varna, Bulgaria , Thu, 06/09/2007 to Sun, 09/09/2007
New methods in force-field development , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007

2006

New developments in the parameterization of force fields based on ab initio training data , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , CECAM Workshop: Computational aspects of building blocks, nucleation, and synthesis of porous materials , Lyon, France , Mon, 28/08/2006 to Thu, 31/08/2006
Density functional theory for quasiparticle properties , D. Van Neck , 25th International Workshop on Nuclear Theory , Rila Mountain (Govedartze), Bulgaria , Mon, 26/06/2006 to Sat, 01/07/2006

2003

Nuclear matter, neutron matter, symmetry energy: Green's function calculation versus hole-line expansions (Invited) , D. Van Neck , ECT-meeting 'Short- and long-range contributions to nuclear binding and saturation' , Trento, Italy , Mon, 02/06/2003 to Sat, 07/06/2003

2002

Kinetics of 1-hexene isomerization with methane sulphonic acid from first principles , V. Van Speybroeck, D. Van Neck, M. Waroquier , Eurokin meeting , Terneuzen, The Netherlands , Mon, 25/11/2002
Microscopic Study of exchange-correlation functionals in DFT by using Green's function perturbation techniques , K. Peirs, D. Van Neck, M. Waroquier , 223rd ACS National Meeting , Orlando, Florida, US , Sun, 07/04/2002 to Thu, 11/04/2002

Posters

2016

Making 2-electron response reduced density matrices N-representable , C. Lanssens, P.W. Ayers, P. Bultinck, D. Van Neck , Summer School Modern Wavefunction Methods in Electronic Structure Theory , Gelsenkirchen, Germany , Mon, 03/10/2016 to Sat, 08/10/2016
Read-Green resonances in an integrable superconductor coupled to a bath , P. Claeys, S. De Baerdemacker, D. Van Neck , ISQS-24 , Prague, Czech Republic , Tue, 14/06/2016 to Sat, 18/06/2016
Read‐Green resonances in a topological superconductor coupled to a bath , P. Claeys, S. De Baerdemacker, D. Van Neck , General Scientific Meeting 2016 of the Belgian Physical Society , Ghent, Belgium , Wed, 18/05/2016

2014

Exploring the phase diagram of the p_x + ip_y pairing Hamiltonian by linking the eigenstates to associated bosonic states. , M. Van Raemdonck, S. De Baerdemacker, D. Van Neck , 30th International Colloquium on Group Theoretical Methods in Physics , Ghent, Belgium , Mon, 14/07/2014 to Fri, 18/07/2014
Synergy of interaction between point defects, carbon and typical alloying elements of Fe-based steels , A. Bakaev, D. Terentyev, D. Van Neck , COSIRES 2014: Computer Simulation of Radiation Effects in Solids , Alicante, Spain , Sun, 08/06/2014 to Fri, 13/06/2014
Projector quantum Monte Carlo with matrix product states , B. Verstichel, S. Wouters, D. Van Neck, G. K.-L. Chan , Low-scaling and Unconventional Electronic Structure Techniques Conference , Telluride, CO, USA , Sun, 01/06/2014 to Thu, 05/06/2014
DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) , S. Wouters, T. Bogaerts, P. Van der Voort, V. Van Speybroeck, D. Van Neck , Low-scaling and Unconventional Electronic Structure Techniques Conference , Telluride, CO, USA , Sun, 01/06/2014 to Thu, 05/06/2014
Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe , A. Bakaev, D. Terentyev, D. Van Neck , International Conference: Towards Reality in Nanoscale Materials VII , Levi, Finland , Mon, 10/02/2014 to Wed, 12/02/2014

2013

Interpreting the phase diagram of the p_x + ip_y pairing Hamiltonian by deforming the pairing algebra. , M. Van Raemdonck, S. De Baerdemacker, D. Van Neck , The "March" meeting , Namur, Belgium , Thu, 21/11/2013 to Sat, 23/11/2013
Variational Determination of the Two-Particle Reduced Density Matrix on the GPU , W. Poelmans, B. Verstichel, D. Van Neck, P. Bultinck , MQM 2013 , Lugano, Switzerland , Sun, 02/06/2013 to Fri, 07/06/2013
Reduced Density Matrix Optimization for the Two-Dimensional Hubbard Model , B. Verstichel, W. Poelmans, S. Wouters, S. De Baerdemacker, D. Van Neck , MQM 2013 , Lugano, Switzerland , Sun, 02/06/2013 to Fri, 07/06/2013

2012

Perturbations on the superconducting state of metallic nanoparticles: a canonical Richardson-Gaudin approach , M. Van Raemdonck, S. De Baerdemacker, D. Van Neck , International symposium on small particles and inorganic clusters XVI , Leuven Belgium , Sun, 08/07/2012 to Fri, 13/07/2012
Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations , S. Wouters, P. A. Limacher, D. Van Neck, P.W. Ayers , Networking Tensor Networks: Many-Body Systems and Simulations , Benasque, Spain , Mon, 07/05/2012 to Fri, 18/05/2012
Three particles constraint as linear inequalities in v2DM optimization , W. Poelmans, B. Verstichel, D. Van Neck , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Variational density study of the one-dimensional Hubbard model: the need for three-particle constraints , B. Verstichel, H. van Aggelen, W. Poelmans, D. Van Neck , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
A Khon-Sham-like model for the l-body reduced density matrix from a strongly-correlated reference , P.A. Johnson, P.W. Ayers, S. De Baerdemacker, D. Van Neck, P. Bultinck , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012

2011

Plastic deformation of Fe-Ni-Cr alloys under irradiation: atomic-level study , A. Bakaev, D. Van Neck, G. Van Oost, D. Terentyev , Day of the PhD's 2011, SCK-CEN , Mol, Belgium , Thu, 06/10/2011
Faddeev Random Phase Approximation for Molecules , M. Degroote, D. Van Neck, C. Barbieri , ISTCP-VII , Waseda, Japan , Fri, 02/09/2011 to Sat, 08/10/2011

2010

Insight into zeolite nanogrowth through the analysis of vibrational spectra in terms of internal coordinates , M. Van Houteghem, T. Verstraelen, D. Van Neck, C. Kirschhock, J.A. Martens, M. Waroquier , FirW PhD symposium 2010 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 01/12/2010
Electron penetration into the nucleus and its effect on the quadrupole interaction , K. Koch, H. Rosner, K. Koepernik, D. Van Neck, S. Cottenier , Psi-k Conference , Berlin, Germany , Sun, 12/09/2010 to Thu, 16/09/2010
A new challenge to molecular spectroscopy: The quadrupole shift as a second order correction to the isomer shift , K. Koch, H. Rosner, D. Van Neck, K. Koepernik, S. Cottenier , High Resolution Molecular Spectroscopy 2009 , Castellamare di Stabia, Italy , Tue, 31/08/2010 to Sat, 04/09/2010
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian , A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, D. Van Neck, V. Van Speybroeck, M. Waroquier , Gordon Research Conference - Computational Chemistry , Les Diablerets, Switzerland , Sun, 29/08/2010 to Fri, 03/09/2010
Ab initio calculations on the enthalpy of formation in the FeCr-system , K. Rijpstra, S. Cottenier, V. Van Speybroeck, D. Van Neck , CAMD Summer School 2010 , Lyngby, Denmark , Sat, 14/08/2010 to Fri, 20/08/2010
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method , A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, V. Van Speybroeck, D. Van Neck, M. Waroquier , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010

2009

Chemical implications of variational second-order density matrix theory: study of diatomic molecules along the potential energy curve , H. van Aggelen, B. Verstichel, P.W. Ayers, P. Bultinck, D.L. Cooper, D. Van Neck , Workshop on Quantum Marginals and Density Matrices , Toronto, Canada , Mon, 27/07/2009 to Fri, 31/07/2009
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method , A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, V. Van Speybroeck, D. Van Neck, M. Waroquier , 7th Canadian Computational Chemistry Conference , Halifax, Canada , Mon, 20/07/2009 to Fri, 24/07/2009
An efficient approach for the calculation of frequencies in macromolecules , A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier , MolSim 2009 course , Universiteit Amsterdam, The Netherlands , Mon, 05/01/2009 to Fri, 16/01/2009

2008

Normal modes in partially optimized molecular systems , A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier , SimBioMa 2008 , Konstanz, Germany , Wed, 02/04/2008 to Sat, 05/04/2008

2007

Normal modes in partially optimized molecular systems , A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 05/12/2007
Normal modes in partially optimized molecular systems , A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier , Molecular Quantum Mechanics Conference , Budapest, Hungary , Tue, 29/05/2007 to Sun, 03/06/2007

2006

The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006

2005

Coupling of electrons to RPA excitations in atoms , S. Verdonck, D. Van Neck, V. Van Speybroeck, M. Waroquier , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
A new class of density functionals, based on the energy-dependence of the electronic self-energy , D. Van Neck, V. Van Speybroeck, M. Waroquier , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
An extended hindered rotor model involving Coriolis and vibrational-rotational coupling , P. Vansteenkiste, D. Van Neck, V. Van Speybroeck, M. Waroquier , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005

2003

Influence of variable moments of inertia in internal rotations in butane, pentane and hexane , P. Vansteenkiste, D. Van Neck, V. Van Speybroeck, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003

2002

Role of coupling of internal and external rotations on the ab initio determination of entropy and heat capacity of gas-phase alkanes , P. Vansteenkiste, V. Van Speybroeck, D. Van Neck, M. Waroquier , EUCO-CC4, 4th European Conference on Computational Chemistry , Assisi, Italy , Sun, 01/09/2002 to Fri, 06/09/2002

2001

Self-consistent solution of Dyson's equation up to second order: closed and open shell atoms , K. Peirs, D. Van Neck, M. Waroquier , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain , Mon, 10/09/2001 to Fri, 14/09/2001
Compton scattering on the proton and light nuclei in the delta-resonance region , O. Scholten, S. Kondratyuk, L. Van Daele, D. Van Neck, M. Waroquier, A.Y. Korchin , TAPS Workshop VI , Kryze, Poland , Sun, 09/09/2001 to Thu, 13/09/2001
Short-range correlations in nuclear matter using Green's functions within a discrete pole approximation , Y. Dewulf, D. Van Neck, M. Waroquier , The International Conference in Many-Body Theories , Manchester, UK , Mon, 09/07/2001 to Fri, 13/07/2001
Compton scattering on the proton and light nuclei in the delta-resonance region , L. Van Daele, S. Kondratyuk, A.Y. Korchin, D. Van Neck, O. Scholten, M. Waroquier , Fifth Workshop on Electromagnetically Induced Two-Hadron Emission , Lund, Sweden , Wed, 13/06/2001 to Sat, 16/06/2001

2000

Study of elementary reactions in the thermal cracking process , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Tue, 05/12/2000
Solution of the Dyson equatios in atomic systems , K. Peirs, D. Van Neck, M. Waroquier , DFT2000: Satellite Symposium of the 10th international Congress of Quantum Chemistry , Menton, France , Wed, 14/06/2000
Study of elementary reactions in the termal cracking process , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , DFT2000: Satellite Symposium of the 10th international Congress of Quantum Chemistry , Menton, France , Sun, 11/06/2000 to Wed, 14/06/2000