Dimitri Van Neck

Publications

A1 publications

Published

2019

[A1 Publication] Three-Legged Tree Tensor Networks with SU(2) and Molecular Point Group Symmetry

Authors

Gunst K.; Verstraete F.; Van Neck D.

Journal of Chemical Theory and Computation 2019.

http://dx.doi.org/10.1021/acs.jctc.9b00071

2018

[A1 Publication] T3NS: Three-Legged Tree Tensor Network States

Authors

Gunst K.; Verstraete F.; Wouters S.; Legeza Ö.; Van Neck D.

Journal of Chemical Theory and Computation 2018. 14(4): pp.

http://dx.doi.org/10.1021/acs.jctc.8b00098

[A1 Publication] Method for making 2-electron response reduced density matrices approximately N-representable

Authors

Lanssens C.; Ayers P. W.; Van Neck D.; De Baerdemacker S.; Gunst K.; Bultinck P.

Journal of Chemical Physics 2018.

https://doi.org/10.1063/1.4994618

2017

[A1 Publication] Variational method for integrability-breaking Richardson-Gaudin models

Authors

Claeys P.; Caux J.-S.; Van Neck D.; De Baerdemacker S.

Physical Review B 2017.

http://dx.doi.org/10.1103/PhysRevB.96.155149

[A1 Publication] Inner products in integrable Richardson-Gaudin models

Authors

Claeys P.; Van Neck D.; De Baerdemacker S.

SciPost Physics 2017.

http://dx.doi.org/10.21468/SciPostPhys.3.4.028

[A1 Publication] Block product density matrix embedding theory for strongly correlated spin systems

Authors

Gunst K.; Wouters S.; De Baerdemacker S.; Van Neck D.

Physical Review B 2017.

https://doi.org/10.1103/PhysRevB.95.195127

2016

[A1 Publication] Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach

Authors

Ona O. B.; De Clercq O.; Alcoba D. R.; Torre A.; Lain L.; Van Neck D.; Bultinck P.

ChemPhysChem 2016. 17(18): 2881 - 2889.

http://dx.doi.org/10.1002/cphc.201600433

[A1 Publication] Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

Authors

Alcoba D. R.; Torre A.; Lain L.; Massaccesi G.; Ona O. B.; Ayers P. W.; Van Raemdonck M.; Bultinck P.; Van Neck D.

Theoretical Chemistry Accounts 2016. 135(6): 153.

http://dx.doi.org/10.1007/s00214-016-1905-x

[A1 Publication] DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes

Authors

Wouters S.; Van Speybroeck V.; Van Neck D.

Journal of Chemical Physics 2016. 145(5): 054120.

http://dx.doi.org/10.1063/1.4959817

[A1 Publication] Read-Green resonances in a topological superconductor coupled to a bath

Authors

Claeys P.; De Baerdemacker S.; Van Neck D.

Physical Review B 2016. 93(22): 220503. IF: 3.836 18/67 [Q2]

http://dx.doi.org/10.1103/PhysRevB.93.220503

[A1 Publication] Maximum probability domains for Hubbard models

Authors

Acke G.; De Baerdemacker S.; Claeys P.; Van Raemdonck M.; Poelmans W.; Van Neck D.; Bultinck P.

Molecular Physics 2016.

http://dx.doi.org/10.1080/00268976.2016.1153742

[A1 Publication] Glide of dislocations in < 1 1 1 >{321} slip system: an atomistic study

Authors

Terentyev D.; Bakaev A.; Van Neck D.; Zhurkin E.

Philosophical Magazine 2016. 96(1): 71-83.

http://dx.doi.org/10.1080/14786435.2015.1126369

2015

[A1 Publication] PPV Polymerization via the Gilch Route: Diradical Character of Monomers

Authors

Nikolic J. D.; Wouters S.; Romanova J.; Shimizu A.; Champagne B.; Junkers T.; Vanderzande D.; Van Neck D.; Waroquier M.; Van Speybroeck V.; Catak S.

Chemistry-A European Journal 2015. 21(52): 19176 - 19185. IF: 4.3 66/178 [Q2]

http://dx.doi.org/10.1002/chem.201501900

[A1 Publication] Eigenvalue-based determinants for scalar products and form factors in Richardson–Gaudin integrable models coupled to a bosonic mode

Authors

Claeys P.; De Baerdemacker S.; Van Raemdonck M.; Van Neck D.

Journal of Physics A: Mathematical and Theoretical 2015. 48(42): 425201.

http://dx.doi.org/10.1088/1751-8113/48/42/425201

[A1 Publication] Variational optimization of the second order density matrix corresponding to a seniority-zero configuration interaction wave function

Authors

Poelmans W.; Van Raemdonck M.; Verstichel B.; De Baerdemacker S.; Torre A.; Lain L.; Massaccesi G.; Alcoba D.; Bultinck P.; Van Neck D.

Journal of Chemical Theory and Computation 2015. 11(9): 4064 - 4076.

http://dx.doi.org/10.1021/acs.jctc.5b00378

[A1 Publication] Polynomial scaling approximations and Dynamic Correlation Corrections to Doubly Occupied Configuration Interaction wave functions

Authors

Van Raemdonck M.; Alcoba D.; Poelmans W.; De Baerdemacker S.; Torre A.; Lain L.; Massaccesi G.; Van Neck D.; Bultinck P.

Journal of Chemical Physics 2015. 143(10): 104106.

http://dx.doi.org/10.1063/1.4930260

[A1 Publication] Variational optimization of the second order density matrix derived from a seniority-zero wave function

Authors

Poelmans W.; Van Raemdonck M.; Verstichel B.; De Baerdemacker S.; Torre A.; Lain L.; Massaccesi G.; Alcoba D.; Bultinck P.; Van Neck D.

Journal of Chemical Theory and Computation 2015. 11(9): 4064 - 4076. IF: 5.301 5/35 [Q1]

http://dx.doi.org/acs.jctc.5b00378

[A1 Publication] Energetic stability of solute-carbon-vacancy complexes in bcc iron

Authors

Bakaev A.; Terentyev D.; Zhurkin E.; Van Neck D.

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 2015.

http://dx.doi.org/10.1016/j.nimb.2014.12.001

[A1 Publication] Eigenvalue-based method and form-factor determinant representations for integrable XXZ Richardson-Gaudin models

Authors

Claeys P.; De Baerdemacker S.; Van Raemdonck M.; Van Neck D.

Physical Review B 2015. 91(15): 155102.

http://dx.doi.org/10.1103/PhysRevB.91.155102

[A1 Publication] CheMPS2: Improved DMRG-SCF routine and correlation functions

Authors

Wouters S.; Poelmans W.; De Baerdemacker S.; Ayers P. W.; Van Neck D.

Computer Physics Communications 2015.

http://dx.doi.org/10.1016/j.cpc.2015.01.007

2014

[A1 Publication] A hybrid configuration interaction treatment based on seniority number and excitation schemes

Authors

Alcoba D. R.; Torre A.; Lain L.; Ona O. B.; Capuzzi P.; Van Raemdonck M.; Bultinck P.; Van Neck D.

Journal of Chemical Physics 2014. 141(24): 244118.

http://dx.doi.org/10.1063/1.4904755

[A1 Publication] Non-Variational Orbital Optimization Techniques for the AP1roG Wave Function

Authors

Boguslawski K.; Tecmer P.; Ayers P. W.; Bultinck P.; De Baerdemacker S.; Van Neck D.

Journal of Chemical Theory and Computation 2014. 10(11): 4873-4882.

http://dx.doi.org/10.1021/ct500759q

[A1 Publication] The density matrix renormalization group for ab initio quantum chemistry

Authors

Wouters S.; Van Neck D.

European Physical Journal D 2014. 68(9): 272.

http://dx.doi.org/10.1140/epjd/e2014-50500-1

[A1 Publication] Dislocation mechanism of deuterium retention in tungsten under plasma implantation

Authors

Dubinko V.; Terentyev D.; Grigorev P.; Bakaev A.; Van Oost G.; Gao F.; Van Neck D.; Zhurkin E.

Journal of Physics: Condensed Matter 2014.

http://dx.doi.org/10.1088/0953-8984/26/39/395001

[A1 Publication] Review of many-body central force potentials for tungsten

Authors

Bonny G.; Terentyev D.; Bakaev A.; Grigorev P.; Van Neck D.

Modelling and Simulation in Materials Science and Engineering 2014.

http://dx.doi.org/10.1088/0965-0393/22/5/053001

[A1 Publication] Interaction of carbon-vacancy complex with minor alloying elements of ferritic steels

Authors

Bakaev A.; Terentyev D.; He X.; Zhurkin E.; Van Neck D.

Journal of Nuclear Materials 2014.

[A1 Publication] Synergetic Effects of Mn and Si in the Interaction with Point Defects in bcc Fe

Authors

Bakaev A.; Terentyev D.; He X.; Van Neck D.

Journal of Nuclear Materials 2014.

http://dx.doi.org/10.1016/j.jnucmat.2014.02.033

[A1 Publication] Projector quantum Monte Carlo with matrix product states

Authors

Wouters S.; Verstichel B.; Van Neck D.; Chan G. K.-L.

Physical Review B 2014.

[A1 Publication] Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal

Authors

Boguslawski K.; Tecmer P.; Limacher P. A.; Johnson P. A.; Ayers P. W.; Bultinck P.; De Baerdemacker S.; Van Neck D.

Journal of Chemical Physics 2014. 140(21): 214114.

[A1 Publication] Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

Authors

Wouters S.; Bogaerts T.; Van Der Voort P.; Van Speybroeck V.; Van Neck D.

Journal of Chemical Physics 2014. 140(24) IF: 2.952 8/34 [Q1]

http://dx.doi.org/10.1063/1.4885815

[A1 Publication] Efficient description of strongly correlated electrons with mean-field cost

Authors

Boguslawski K.; Tecmer P.; Ayers P. W.; Bultinck P.; De Baerdemacker S.; Van Neck D.

Physical Review B 2014. 89(20): 201106.

http://dx.doi.org/10.1103/PhysRevB.89.201106

[A1 Publication] CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

Authors

Wouters S.; Poelmans W.; Ayers P. W.; Van Neck D.

Computer Physics Communications 2014. 185(6): 1501-1514.

http://dx.doi.org/10.1016/j.cpc.2014.01.019

[A1 Publication] Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals

Authors

Limacher P. A.; Ayers P. W.; Johnson P. A.; De Baerdemacker S.; Van Neck D.; Bultinck P.

Physical Chemistry Chemical Physics 2014. (16): 11.

http://dx.doi.org/10.1039/c3cp53301h

[A1 Publication] Exact solution of the p(x) + ip(y) pairing Hamiltonian by deforming the pairing algebra

Authors

Van Raemdonck M.; De Baerdemacker S.; Van Neck D.

Physical Review B 2014.

http://dx.doi.org/10.1103/PhysRevB.89.155136

[A1 Publication] Variational optimization of the 2DM: approaching three-index accuracy using extended cluster constraints

Authors

Verstichel B.; Poelmans W.; De Baerdemacker S.; Wouters S.; Van Neck D.

European Physical Journal B 2014. 87(3): 59.

http://dx.doi.org/10.1140/epjb/e2014-40788-x

[A1 Publication] The influence of orbital rotation on the energy of closed-shell wavefunctions

Authors

Limacher P. A.; Kim T. D.; Ayers P. W.; Johnson P. A.; De Baerdemacker S.; Van Neck D.; Bultinck P.

Molecular Physics 2014.

http://dx.doi.org/10.1080/00268976.2013.874600

[A1 Publication] Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states

Authors

Nakatani N.; Wouters S.; Van Neck D.; Chan G. K.-L.

Journal of Chemical Physics 2014. 140(2): 024108.

http://dx.doi.org/10.1063/1.4860375

[A1 Publication] Interaction of minor alloying elements of high-Cr ferritic steels with lattice defects: An ab initio study

Authors

Bakaev A.; Terentyev D.; Bonny G.; Klaver T. P. C.; Olsson P.; Van Neck D.

Journal of Nuclear Materials 2014.

http://dx.doi.org/10.1016/j.jnucmat.2013.09.053

2013

[A1 Publication] Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods

Authors

Wouters S.; Nakatani N.; Van Neck D.; Chan G. K.-L.

Physical Review B 2013.

http://dx.doi.org/10.1103/PhysRevB.88.075122

[A1 Publication] A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals

Authors

Limacher P. A.; Ayers P. W.; De Baerdemacker S.; Van Neck D.; Bultinck P.

Journal of Chemical Theory and Computation 2013. 9(3): 1394-1401.

http://dx.doi.org/10.1021/ct300902c

[A1 Publication] The sharp-G N-representability condition

Authors

Johnson P. A.; Ayers P. W.; Verstichel B.; Van Neck D.; van Aggelen H.

Computational and Theoretical Chemistry 2013. 1003(2013): 32-36.

http://dx.doi.org/10.1016/j.comptc.2012.09.029

[A1 Publication] Perturbations on the superconducting state of metallic nanoparticles: influence of geometry and impurities

Authors

Van Raemdonck M.; De Baerdemacker S.; Van Neck D.

European Physical Journal D 2013. 67(2013): 14.

http://dx.doi.org/10.1140/epjd/e2012-30543-0

[A1 Publication] A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals

Authors

Johnson P. A.; Ayers P. W.; Limacher P. A.; De Baerdemacker S.; Van Neck D.; Bultinck P.

Computational and Theoretical Chemistry 2013. 1003(2013): 101-113.

http://dx.doi.org/10.1016/j.comptc.2012.09.030

[A1 Publication] Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices

Authors

van Aggelen H.; Verstichel B.; Acke G.; Degroote M.; Bultinck P.; Ayers P. W.; Van Neck D.

Computational and Theoretical Chemistry 2013. 1003(2013): 50-54.

http://dx.doi.org/10.1016/j.comptc.2012.09.036

[A1 Publication] Extensive v2DM study of the one-dimensional Hubbard model for large lattice sizes: Exploiting translational invariance and parity

Authors

Verstichel B.; van Aggelen H.; Poelmans W.; Wouters S.; Van Neck D.

Computational and Theoretical Chemistry 2013. 1003(2013): 12-21.

http://dx.doi.org/10.1016/j.comptc.2012.09.014

2012

[A1 Publication] On the thermal stability of vacancy–carbon complexes in alpha iron

Authors

Terentyev D.; Bonny G.; Bakaev A.; Van Neck D.

Journal of Physics: Condensed Matter 2012. IF: 2.355 20/68 [Q2]

http://dx.doi.org/10.1088/0953-8984/24/38/385401

[A1 Publication] Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method

Authors

Cedillo A.; Van Neck D.; Bultinck P.

Theoretical Chemistry Accounts 2012. 131(6): 1227. IF: 2.233 63/135 [Q2]

http://dx.doi.org/10.1007/s00214-012-1227-6

[A1 Publication] Variational two-particle density matrix calculation for the Hubbard model below half filling using spin-adapted lifting conditions

Authors

Verstichel B.; van Aggelen H.; Poelmans W.; Van Neck D.

Physical Review Letters 2012. 108(21): 213001. IF: 7.943 5/83 [Q1]

http://dx.doi.org/10.1103/PhysRevLett.108.213001

[A1 Publication] Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations

Authors

Wouters S.; Limacher P. A.; Van Neck D.; Ayers P. W.

Journal of Chemical Physics 2012. IF: 3.164 8/34 [Q1]

http://dx.doi.org/10.1063/1.3700087

[A1 Publication] Accuracy of the Faddeev random phase approximation for light atoms

Authors

Barbieri C.; Van Neck D.; Degroote M.

Physical Review A 2012. 85(1): 012501. IF: 3.042 8/80 [Q1]

http://dx.doi.org/10.1103/PhysRevA.85.012501

[A1 Publication] Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods

Authors

Bultinck P.; Van Neck D.; Acke G.; Ayers P. W.

Physical Chemistry Chemical Physics 2012. IF: 3.829 6/34 [Q1]

http://dx.doi.org/10.1039/c2cp22543

[A1 Publication] Stockholder Projector Analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Authors

Vanfleteren D.; Van Neck D.; Bultinck P.; Ayers P. W.; Waroquier M.

Journal of Chemical Physics 2012.

http://dx.doi.org/10.1063/1.3673321

[A1 Publication] Considerations on describing non-singlet spin states in variational second order density matrix methods

Authors

van Aggelen H.; Verstichel B.; Bultinck P.; Van Neck D.; Ayers P. W.

Journal of Chemical Physics 2012. IF: 3.164 8/34 [Q1]

http://dx.doi.org/10.1063/1.3672087

2011

[A1 Publication] Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density

Authors

Vanfleteren D.; Ghillemijn D.; Van Neck D.; Bultinck P.; Waroquier M.; Ayers P. W.

Journal of Computational Chemistry 2011. 32(16): 3485 - 3496. IF: 4.583 26/154 [Q1]

http://dx.doi.org/10.1002/jcc.21933

[A1 Publication] Variational density matrix optimization using semidefinite programming

Authors

Verstichel B.; van Aggelen H.; Van Neck D.; Ayers P. W.; Bultinck P.

Computer Physics Communications 2011. 182(9): 2025-2028.

http://dx.doi.org/10.1016/j.cpc.2010.12.034

[A1 Publication] Faddeev random phase approximation for molecules

Authors

Degroote M.; Van Neck D.; Barbieri C.

Computer Physics Communications 2011. 182(9): 1995-1998.

http://dx.doi.org/10.1016/j.cpc.2010.10.024

[A1 Publication] The significance of parameters in charge equilibration models

Authors

Verstraelen T.; Bultinck P.; Van Speybroeck V.; Ayers P. W.; Van Neck D.; Waroquier M.

Journal of Chemical Theory and Computation 2011. 7(6): 1750 - 1764. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct200006e

[A1 Publication] A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix

Authors

Verstichel B.; van Aggelen H.; Van Neck D.; Bultinck P.; De Baerdemacker S.

Computer Physics Communications 2011. 182(6): 1235-1244.

http://dx.doi.org/10.1016/j.cpc.2011.02.005

[A1 Publication] Faddeev random-phase approximation for molecules

Authors

Degroote M.; Van Neck D.; Barbieri C.

Physical Review A 2011.

http://dx.doi.org/10.1103/PhysRevA.83.042517

[A1 Publication] Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth

Authors

Van Houteghem M.; Verstraelen T.; Van Neck D.; Kirschhock C.; Martens J. A.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2011. 7(4): 1045 - 1061. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct100538c

[A1 Publication] A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

Authors

Ghillemijn D.; Bultinck P.; Van Neck D.; Ayers P. W.

Journal of Computational Chemistry 2011.

http://dx.doi.org/10.1002/jcc.21734

[A1 Publication] Variational second order density matrix study of F3−: Importance of subspace constraints for size-consistency

Authors

van Aggelen H.; Verstichel B.; Bultinck P.; Van Neck D.; Ayers P. W.; Cooper D. L.

Journal of Chemical Physics 2011.

http://dx.doi.org/10.1063/1.3532409

[A1 Publication] Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian

Authors

Ghysels A.; Lee Woodcock III H.; Larkin J. D.; Miller B. T.; Shao Y.; Kong J.; Van Neck D.; Van Speybroeck V.; Waroquier M.; Brooks B. R.

Journal of Chemical Theory and Computation 2011. 7(2): 496 - 514. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct100473f

2010

[A1 Publication] Comparative study of various normal mode analysis techniques based on partial Hessians

Authors

Ghysels A.; Van Speybroeck V.; Pauwels E.; Catak S.; Brooks B. R.; Van Neck D.; Waroquier M.

Journal of Computational Chemistry 2010. 31(5): 994 - 1007. IF: 4.8 74/239 [Q2]

http://dx.doi.org/10.1002/jcc.21386

[A1 Publication] Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Authors

Vanfleteren D.; Van Neck D.; Bultinck P.; Ayers P. W.; Waroquier M.

Journal of Chemical Physics 2010.

http://dx.doi.org/10.1063/1.3521493

[A1 Publication] Electron penetration into the nucleus and its effect on the quadrupole interaction

Authors

Koch K.; Koepernik K.; Van Neck D.; Rosner H.; Cottenier S.

Physical Review A 2010.

http://dx.doi.org/10.1103/PhysRevA.81.032507

[A1 Publication] Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series

Authors

van Aggelen H.; Verstichel B.; Bultinck P.; Van Neck D.; Ayers P. W.; Cooper D. L.

Journal of Chemical Physics 2010.

http://dx.doi.org/10.1063/1.3354910

[A1 Publication] Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior

Authors

Verstichel B.; van Aggelen H.; Van Neck D.; Ayers P. W.; Bultinck P.

Journal of Chemical Physics 2010.

http://dx.doi.org/10.1063/1.3354911

[A1 Publication] Partitioning of the molecular density matrix over atoms and bonds

Authors

Vanfleteren D.; Van Neck D.; Bultinck P.; Ayers P. W.; Waroquier M.

Journal of Chemical Physics 2010.

http://dx.doi.org/10.1063/1.3394018

[A1 Publication] Nonlocal extension of the dispersive optical model to describe data below the Fermi energy

Authors

Dickhoff W. H.; Van Neck D.; Waldecker S. J.; Charity R. J.; Sobotka L. G.

Physical Review C 2010.

http://dx.doi.org/10.1103/PhysRevC.82.054306

2009

[A1 Publication] Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules

Authors

Ghysels A.; Van Speybroeck V.; Pauwels E.; Van Neck D.; Brooks B. R.; Waroquier M.

Journal of Chemical Theory and Computation 2009. 5(5): 1203 - 1215. IF: 4.804 2/33 [Q1]

http://dx.doi.org/10.1021/ct800489r

[A1 Publication] Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach

Authors

Ghysels A.; Van Neck D.; Brooks B. R.; Van Speybroeck V.; Waroquier M.

Journal of Chemical Physics 2009. 130(8): 084107. IF: 4.4 8/35 [Q1]

http://dx.doi.org/10.1063/1.3071261

[A1 Publication] Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms

Authors

van Aggelen H.; Bultinck P.; Verstichel B.; Van Neck D.; Ayers P. W.

Physical Chemistry Chemical Physics 2009. 11(27): 5558-5560.

http://dx.doi.org/

[A1 Publication] Ab-initio Green's Functions Calculations of Atoms

Authors

Barbieri C.; Van Neck D.

AIP Conference Proceedings 2009.

http://dx.doi.org/10.1063/1.3141630

[A1 Publication] Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon

Authors

Verstichel B.; van Aggelen H.; Van Neck D.; Ayers P. W.; Bultinck P.

Physical Review A 2009. 80(3): 032508.

http://dx.doi.org/10.1103/PhysRevA.80.032508

[A1 Publication] Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited

Authors

Vanfleteren D.; Van Neck D.; Ayers P. W.; Morrison R. C.; Bultinck P.

Journal of Chemical Physics 2009. 130(19): 194104.

[A1 Publication] Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

Authors

Bultinck P.; Cooper D. L.; Van Neck D.

Physical Chemistry Chemical Physics 2009. 11(18): 3424-3429.

http://dx.doi.org/10.1039/B821734C

[A1 Publication] Early stages of α-α′ phase separation in Fe-Cr alloys: An atomistic study

Authors

Bonny G.; Terentyev D.; Malerba L.; Van Neck D.

Physical Review B 2009. 79(10): 104207.

http://dx.doi.org/10.1103/PhysRevB.79.104207

2008

[A1 Publication] Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach

Authors

Ghysels A.; Van Speybroeck V.; Verstraelen T.; Van Neck D.; Waroquier M.

Journal of Chemical Theory and Computation 2008. 4(4): 614 - 625. IF: 5.5 6/35 [Q1]

http://dx.doi.org/10.1021/ct7002836

2007

[A1 Publication] The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Journal of Chemical Theory and Computation 2007. 3(4): 1420 - 1434.

http://dx.doi.org/10.1021/ct6002093

[A1 Publication] Vibrational Modes in partially optimized molecular systems

Authors

Ghysels A.; Van Neck D.; Van Speybroeck V.; Verstraelen T.; Waroquier M.

Journal of Chemical Physics 2007. 126(22): 224102.

http://dx.doi.org/10.1063/1.2737444

[A1 Publication] Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems

Authors

Ghysels A.; Van Neck D.; Waroquier M.

Journal of Chemical Physics 2007. 127(16): 164108.

http://dx.doi.org/10.1063/1.2789429

2006

[A1 Publication] An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities

Authors

Vansteenkiste P.; Van Speybroeck V.; Van Neck D.; Waroquier M.

Journal of Chemical Physics 2006. 124(4): 044314.

http://dx.doi.org/10.1063/1.2161218

[A1 Publication] Quasiparticle properties in a density-functional framework

Authors

Van Neck D.; Verdonck S.; Bonny G.; Ayers P. W.; Waroquier M.

Physical Review A 2006. 74(4): 042501.

http://dx.doi.org/10.1103/PhysRevA.74.042501

[A1 Publication] Characterization of the electron propagator with a GW-like self-energy in closed-shell atoms

Authors

Verdonck S.; Van Neck D.; Ayers P. W.; Waroquier M.

Physical Review A 2006. 74(6): 062503.

http://dx.doi.org/10.1103/PhysRevA.74.062503

2005

[A1 Publication] Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?

Authors

Van Speybroeck V.; Vansteenkiste P.; Van Neck D.; Waroquier M.

Chemical Physics Letters 2005. 402(4-6): 479 - 484.

http://dx.doi.org/10.1016/j.cplett.2004.12.104

[A1 Publication] The nuclear symmetry energy

Authors

Dieperink A. E. L.; Van Neck D.

Journal of Physics: Conference series 2005. 20(1): 160-164.

http://dx.doi.org/10.1088/1742-6596/20/1/027

[A1 Publication] Spectral functions in an exactly solvable self-bound A-body system

Authors

Van Neck D.; Rombouts S.; Verdonck S.

Physical Review C 2005. 72(5): 054318.

http://dx.doi.org/10.1103/PhysRevC.72.054318

[A1 Publication] Discrete approach to self-consistent GW calculations in an electron gas

Authors

Dewulf Y.; Van Neck D.; Waroquier M.

Physical Review B 2005. 71(24): 245122.

http://dx.doi.org/10.1103/PhysRevB.71.245122

2003

[A1 Publication] Electromagnetic interaction in chiral quantum hadrodynamics and decay of vector and axial-vector mesons

Authors

Korchin A. Y.; Van Neck D.; Waroquier M.

Physical Review C 2003. 67(1): 015207.

http://dx.doi.org/10.1103/PhysRevC.67.015207

[A1 Publication] Nuclear symmetry energy and the neutron skin in neutron-rich nuclei

Authors

Dieperink A. E. L.; Dewulf Y.; Van Neck D.; Waroquier M.; Rodin V.

Physical Review C 2003. 68(6): 064307.

http://dx.doi.org/10.1103/PhysRevC.68.064307

[A1 Publication] Saturation of Nuclear Matter and Short-Range Correlations

Authors

Dewulf Y.; Dickhoff W. H.; Van Neck D.; Stoddard E. R.; Waroquier M.

Physical Review Letters 2003. 90(15): 152501.

http://dx.doi.org/10.1103/PhysRevLett.90.152501

[A1 Publication] Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems

Authors

Peirs K.; Van Neck D.; Waroquier M.

International Journal of Quantum Chemistry 2003. 91(2): 113-118.

http://dx.doi.org/10.1002/qua.10405

[A1 Publication] Ab initio study on elementary radical reactions in coke formation

Authors

Van Speybroeck V.; Van Neck D.; Waroquier M.; Wauters S.; Saeys M.; Marin G. B.

International Journal of Quantum Chemistry 2003. 91(3): 384 - 388.

http://dx.doi.org/10.1002/qua.10458

[A1 Publication] Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms

Authors

Peirs K.; Van Neck D.; Waroquier M.

Physical Review A 2003. 67(1): 012505.

http://dx.doi.org/

2002

[A1 Publication] Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III)

Authors

Van Speybroeck V.; Van Neck D.; Waroquier M.

Journal of Physical Chemistry A 2002. 106(38): 8945-8950.

http://dx.doi.org/10.1021/jp025836y

[A1 Publication] Maximum occupation number for composite boson states

Authors

Rombouts S.; Van Neck D.; Peirs K.; Pollet L.

Modern Physics Letters A 2002. 17(29): 1899-1907.

http://dx.doi.org/10.1142/S0217732302008411

[A1 Publication] Compton Scattering on the Proton and Light Nuclei in the \Delta-Resonance Region

Authors

Van Daele L.; Van Neck D.; Waroquier M.; Korchin A. Y.

Acta Physica Polonica B 2002. 33(3): 847-871.

http://dx.doi.org/

[A1 Publication] Effects of self-consistency in a Green’s function description of saturation in nuclear matter

Authors

Dewulf Y.; Van Neck D.; Waroquier M.

Physical Review C 2002. 65(5): 054316.

http://dx.doi.org/10.1103/PhysRevC.65.054316

[A1 Publication] Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems

Authors

Peirs K.; Van Neck D.; Waroquier M.

Journal of Chemical Physics 2002. 117(9): 4095-4105.

http://dx.doi.org/10.1063/1.1497682

Other publications

A2 publications

2006

[A2 Publication] Nuclear equation of state and the structure of neutron stars

Authors

Dieperink A. E. L.; Van Neck D.; Dewulf Y.; Rodin V.

Nato Science series: Superdense QCD Matter and Compact Stars 2006. 20(1): 1742-6588.

https://doi.org/10.1007/1-4020-3430-X_06

Books [B1/B2/B3]

Book

[Book] Many-Body Theory Exposed! Propagator Description of Quantum Mechanics in Many-Body Systems

Authors

Dickhoff W. H.; Van Neck D.

World Scientific Publishing Company, 2005. ISBN/ISSN: 978-9812813794

Conference proceedings [P1]

2015

[Conference Proceeding] Normal mode analysis of macromolecular systems with the mobile block Hessian method

Authors

Ghysels A.; Van Speybroeck V.; Van Neck D.; Brooks B. R.; Waroquier M.

AIP Conference Proceedings 2015. 1642(2015): 559.

http://dx.doi.org/10.1063/1.4906742

[Conference Proceeding] The Dicke model as the contraction limit of a pseudo-deformed Richardson-Gaudin model

Authors

Claeys P.; De Baerdemacker S.; Van Raemdonck M.; Van Neck D.

Journal of Physics Conference Series 2015.

http://dx.doi.org/10.1088/1742-6596/597/1/012025

2014

[Conference Proceeding] Probing pairing correlations in Sn isotopes using Richardson-Gaudin integrability

Authors

De Baerdemacker S.; Hellemans V.; van den Berg R.; Caux J.-S.; Heyde K.; Van Raemdonck M.; Van Neck D.; Johnson P. A.; Buekenhoudt A.

Journal of Physics: Conference series 2014.

http://dx.doi.org/10.1088/1742-6596/533/1/012058

2006

[Conference Proceeding] The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES 2006. 7A-B: p. 576 -+; P1.

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Invited talks

2017

[Invited talk] Richardson-Gaudin models and topological superconductivity

Authors

Claeys P.; De Baerdemacker S.; Van Neck D.

Q-Top: Quantum and Topological Matter meeting at Leiden University, Leiden, NL, 03/02/2017

2016

[Invited talk] Richardson-Gaudin models: What can we learn from (breaking) symmetry?

Authors

Claeys P.; De Baerdemacker S.; Van Neck D.

CMT seminar at Institute of Physics, Amsterdam, NL, 23/11/2016

[Invited talk] Richardson-Gaudin models: What can we learn from (breaking) symmetry?

Authors

Claeys P.; De Baerdemacker S.; Van Neck D.

Geometry, Probability, Physics seminar series at Institut de Recherche en Mathématique et Physique, Louvain-la-Neuve, BE, 12/10/2016

2015

[Invited talk] N-representability conditions on the three-particle density matrix constrained to wave functions of the DOCI class

Authors

Van Neck D.

Workshop on Quantum Marginals and Numerical Ranges, Guelph, CA, 17/08/2015 - 21/08/2015

2014

[Invited talk] Segregation-induced embrittlement in RPV steels: assessment by atomistic simulations

Authors

Bakaev A.; Terentyev D.; Bonny G.; Zhurkin E.; Van Neck D.

8th ENEN PhD Event 2014, Burgos, ES, 09/07/2014 - 10/07/2014

2011

[Invited talk] Nonstandard N-representability constraints and their application to chemical and physical systems

Authors

Van Neck D.; Verstichel B.; van Aggelen H.; Bultinck P.; Ayers P. W.

ACS Fall Meeting, Symposium on Reduced Density Matrices in Quantum Chemistry and Physics, Denver, US, 28/08/2011 - 01/09/2011

2003

[Invited talk] Nuclear matter, neutron matter, symmetry energy: Green's function calculation versus hole-line expansions

Authors

Van Neck D.

ECT-meeting 'Short- and long-range contributions to nuclear binding and saturation', Trento, IT, 02/06/2003 - 07/06/2003

2002

[Invited talk] Kinetics of 1-hexene isomerization with methane sulphonic acid from first principles

Authors

Van Speybroeck V.; Van Neck D.; Waroquier M.

Eurokin meeting, Terneuzen, NL, 25/11/2002

Talks

2016

[Talk] Read-Green resonances in an integrable superconductor coupled to a bath

Authors

Claeys P.; De Baerdemacker S.; Van Neck D.

XXIVth International Conference on Integrable Systems and Quantum symmetries (ISQS-24), Prague, CZ, 14/06/2016 - 18/06/2016

[Talk] When two is better than one: the seniority scheme as a new tool to build wave functions

Authors

De Baerdemacker S.; Claeys P.; Poelmans W.; Van Neck D.; Bultinck P.; Van Raemdonck M.; Ayers P. W.; Limacher P. A.; Johnson P. A.; Boguslawski K.; Tecmer P.

QCB12, Leuven, BE, 16/02/2016

2015

[Talk] Computational insight into the polymerization of conjugated electroluminescent polymer PPV: Diradical character of monomers and dimers

Authors

Durdevic J.; Wouters S.; Romanova J.; Shimizu A.; Champagne B.; Junkers T.; Vanderzande D.; Van Neck D.; Waroquier M.; Van Speybroeck V.; Catak S.

250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL), Boston, US, 16/08/2015 - 20/08/2015

[Talk] Integrable Dicke and Jaynes-Cummings models, and extensions

Authors

De Baerdemacker S.; Claeys P.; Van Neck D.

XXXth International Colloquium on Group Theoretical Methods in Physics, Ghent, BE, 14/07/2014 - 18/07/2014

2014

[Talk] A mechanistic investigation of the manganese-salen epoxidation

Authors

Bogaerts T.; Van Yperen-De Deyne A.; Wouters S.; Van Neck D.; Van Der Voort P.; Van Speybroeck V.

15th International Conference on Theoretical Aspects of Catalysis (ICTAC15), London, GB, 30/06/2014 - 04/07/2014

[Talk] Unraveling the mechanism of the manganese-salen epoxidation

Authors

Bogaerts T.; Van Yperen-De Deyne A.; Wouters S.; Van Neck D.; Van Der Voort P.; Van Speybroeck V.

NCCC XV, Noordwijkerhout, NL, 10/03/2014 - 12/03/2014

2013

[Talk] Ab initio study of synergetic effects of Mn and Si in the interaction with point defects in BCC Fe

Authors

Bakaev A.; Terentyev D.; Van Neck D.

5th Workshop on Nuclear Fe Alloys (n-FAME), Rome, IT, 28/11/2013 - 29/11/2013

[Talk] Richardson-Gaudin Integrable Systems (and Beyond) for Strongly Correlated Quantum Many-Body Systems

Authors

De Baerdemacker S.; Ayers P. W.; Bultinck P.; Johnson P. A.; Limacher P. A.; Van Neck D.; Van Raemdonck M.

MQM 2013, Lugano, CH, 02/06/2013 - 07/06/2013

2012

[Talk] Variational optimization of second order density matrices: the past, the present and the future

Authors

van Aggelen H.; Verstichel B.; Bultinck P.; Van Neck D.; Ayers P. W.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

2010

[Talk] Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method

Authors

Ghysels A.; Lee Woodcock III H.; Shao Y.; Kong J.; Brooks B. R.; Van Neck D.; Van Speybroeck V.; Waroquier M.

North American Meeting on Industrial and Applied Mathematics (NAMIAM), Huatulco, MX, 06/12/2010 - 11/12/2010

[Talk] Electron penetration into the nucleus and its effect on the quadrupole interaction

Authors

Koch K.; Koepernik K.; Van Neck D.; Cottenier S.

3rd Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions, Geneva, CH, 13/09/2010 - 17/09/2010

2009

[Talk] Normal mode analysis of macromolecular systems with the Mobile Block Hessian method

Authors

Ghysels A.; Van Speybroeck V.; Van Neck D.; Brooks B. R.; Waroquier M.

International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009), Rhodos, GR, 29/09/2009 - 04/10/2009

[Talk] Variational Reduced Density Matrix Theory: Successes and Failures

Authors

Ayers P. W.; Van Neck D.; Bultinck P.; van Aggelen H.; Verstichel B.

Seventh Canadian Computational Chemistry Conference (CCCC7), Halifax, CA, 20/07/2009 - 24/07/2009

[Talk] Dissociation curves from variational second order density matrices: an Atoms in Molecules perspective

Authors

Bultinck P.; van Aggelen H.; Verstichel B.; Van Neck D.; Ayers P. W.

92nd Canadian Chemistry Conference (CSC2009), Hamilton, CA, 30/05/2009 - 05/06/2009

2007

[Talk] New force-field models for biporous zeolites with guest molecules

Authors

Verstraelen T.; Ayers P. W.; Van Neck D.; Van Speybroeck V.; Waroquier M.

Advanced micro- and mesoporous materials, Varna, BG, 06/09/2007 - 09/09/2007

[Talk] New methods in force-field development

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

NCCC VII, Noordwijkerhout, NL, 05/03/2007 - 07/03/2007

2006

[Talk] New developments in the parameterization of force fields based on ab initio training data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

CECAM Workshop: Computational aspects of building blocks, nucleation, and synthesis of porous materials, Lyon, FR, 28/08/2006 - 31/08/2006

[Talk] Density functional theory for quasiparticle properties

Authors

Van Neck D.

25th International Workshop on Nuclear Theory, Rila Mountain (Govedartze), BG, 26/06/2006 - 01/07/2006

2002

[Talk] Microscopic Study of exchange-correlation functionals in DFT by using Green's function perturbation techniques

Authors

Peirs K.; Van Neck D.; Waroquier M.

223rd ACS National Meeting, Orlando, US, 07/04/2002 - 11/04/2002

Posters

2018

[Poster] Tree tensor networks in ab initio quantum chemistry

Authors

Gunst K.; Verstraete F.; Wouters S.; Legeza Ö.; Van Neck D.

Numerical Methods in Strongly Correlated Quantum Systems, Marburg, DE, 19/02/2018 - 23/02/2018

2017

[Poster] Correlation functions and inner products in integrable Richardson-Gaudin models

Authors

Claeys P.; Van Neck D.; De Baerdemacker S.

Correlation functions of quantum integrable systems and beyond, Lyon, FR, 23/10/2017 - 26/10/2017

[Poster] Making 2-electron response reduced density matrices N-representable

Authors

Lanssens C.; Ayers P. W.; Van Neck D.; De Baerdemacker S.; Gunst K.; Bultinck P.

International Summer School in Electronic Structure Theory: Electron Correlation in Physics and Chemistry, Aussois, FR, 18/06/2017 - 01/07/2017

2016

[Poster] Making 2-electron response reduced density matrices N-representable

Authors

Lanssens C.; Ayers P. W.; Bultinck P.; Van Neck D.

Summer School Modern Wavefunction Methods in Electronic Structure Theory, Gelsenkirchen, DE, 03/10/2016 - 08/10/2016

[Poster] Read‐Green resonances in a integrable superconductor coupled to a bath

Authors

Claeys P.; De Baerdemacker S.; Van Neck D.

XXIVth International Conference on Integrable Systems and Quantum symmetries (ISQS-24), Prague, CZ, 14/06/2016 - 18/06/2016

[Poster] Read‐Green resonances in a topological superconductor coupled to a bath

Authors

Claeys P.; De Baerdemacker S.; Van Neck D.

General Scientific Meeting 2016 of the Belgian Physical Society, Ghent, BE, 18/05/2016

2014

[Poster] Exploring the phase diagram of the p_x + ip_y pairing Hamiltonian by linking the eigenstates to associated bosonic states.

Authors

Van Raemdonck M.; De Baerdemacker S.; Van Neck D.

XXXth International Colloquium on Group Theoretical Methods in Physics, Ghent, BE, 14/07/2014 - 18/07/2014

[Poster] Synergy of interaction between point defects, carbon and typical alloying elements of Fe-based steels

Authors

Bakaev A.; Terentyev D.; Van Neck D.

COSIRES 2014: Computer Simulation of Radiation Effects in Solids, Alicante, ES, 08/06/2014 - 13/06/2014

[Poster] Projector quantum Monte Carlo with matrix product states

Authors

Verstichel B.; Wouters S.; Van Neck D.; Chan G. K.-L.

Low-scaling and Unconventional Electronic Structure Techniques Conference, Telluride, US, 01/06/2014 - 05/06/2014

[Poster] DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

Authors

Wouters S.; Bogaerts T.; Van Der Voort P.; Van Speybroeck V.; Van Neck D.

Low-scaling and Unconventional Electronic Structure Techniques Conference, Telluride, US, 01/06/2014 - 05/06/2014

[Poster] Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe

Authors

Bakaev A.; Terentyev D.; Van Neck D.

International Conference: Towards Reality in Nanoscale Materials VII, Levi, FI, 10/02/2014 - 12/02/2014

2013

[Poster] Interpreting the phase diagram of the p_x + ip_y pairing Hamiltonian by deforming the pairing algebra.

Authors

Van Raemdonck M.; De Baerdemacker S.; Van Neck D.

The "March" meeting, Namur, BE, 21/11/2013 - 23/11/2013

[Poster] Variational Determination of the Two-Particle Reduced Density Matrix on the GPU

Authors

Poelmans W.; Verstichel B.; Van Neck D.; Bultinck P.

MQM 2013, Lugano, CH, 02/06/2013 - 07/06/2013

[Poster] Reduced Density Matrix Optimization for the Two-Dimensional Hubbard Model

Authors

Verstichel B.; Poelmans W.; Wouters S.; De Baerdemacker S.; Van Neck D.

MQM 2013, Lugano, CH, 02/06/2013 - 07/06/2013

2012

[Poster] Perturbations on the superconducting state of metallic nanoparticles: a canonical Richardson-Gaudin approach

Authors

Van Raemdonck M.; De Baerdemacker S.; Van Neck D.

International symposium on small particles and inorganic clusters XVI, Leuven, BE, 08/07/2012 - 13/07/2012

[Poster] Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations

Authors

Wouters S.; Limacher P. A.; Van Neck D.; Ayers P. W.

Networking tensor networks: many-body systems and simulations, Benasque, ES, 06/05/2012 - 18/05/2012

[Poster] Variational density study of the one-dimensional Hubbard model: the need for three-particle constraints

Authors

Verstichel B.; van Aggelen H.; Poelmans W.; Van Neck D.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

[Poster] Three particles constraint as linear inequalities in v2DM optimization

Authors

Poelmans W.; Verstichel B.; Van Neck D.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

[Poster] A Khon-Sham-like model for the l-body reduced density matrix from a strongly-correlated reference

Authors

Johnson P. A.; Ayers P. W.; De Baerdemacker S.; Van Neck D.; Bultinck P.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

2011

[Poster] Plastic deformation of Fe-Ni-Cr alloys under irradiation: atomic-level study

Authors

Bakaev A.; Van Neck D.; Van Oost G.; Terentyev D.

Day of the PhD's 2011, Mol, BE, 06/10/2011

[Poster] Faddeev Random Phase Approximation for Molecules

Authors

Degroote M.; Van Neck D.; Barbieri C.

ISTCP-VII, Shinjuku, JP, 02/09/2011 - 08/09/2011

2010

[Poster] Insight into zeolite nanogrowth through the analysis of vibrational spectra in terms of internal coordinates

Authors

Van Houteghem M.; Verstraelen T.; Van Neck D.; Kirschhock C.; Martens J. A.; Waroquier M.

FirW PhD symposium 2010, Ghent, BE, 01/12/2010

[Poster] Electron penetration into the nucleus and its effect on the quadrupole interaction

Authors

Koch K.; Rosner H.; Koepernik K.; Van Neck D.; Cottenier S.

Psi-k Conference 2010, Berlin, DE, 12/09/2010 - 16/09/2010

[Poster] A new challenge to molecular spectroscopy: The quadrupole shift as a second order correction to the isomer shift

Authors

Koch K.; Rosner H.; Van Neck D.; Koepernik K.; Cottenier S.

High Resolution Molecular Spectroscopy 2009, Castellamare di Stabia, IT, 31/08/2010 - 04/09/2010

[Poster] Efficient calculation of QM/MM frequencies with the Mobile Block Hessian

Authors

Ghysels A.; Lee Woodcock III H.; Shao Y.; Brooks B. R.; Van Neck D.; Van Speybroeck V.; Waroquier M.

Gordon Research Conference - Computational Chemistry, Les Diablerets, CH, 29/08/2010 - 03/09/2010

[Poster] Ab initio calculations on the enthalpy of formation in the FeCr-system

Authors

Rijpstra K.; Cottenier S.; Van Speybroeck V.; Van Neck D.

CAMD Summer School 2010, Lyngby, DK, 14/08/2010 - 20/08/2010

[Poster] Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method

Authors

Ghysels A.; Lee Woodcock III H.; Shao Y.; Brooks B. R.; Van Speybroeck V.; Van Neck D.; Waroquier M.

Quantum Chemistry in Belgium 9th edition (QCB9), Louvain-la-Neuve, BE, 26/01/2010

2009

[Poster] Chemical implications of variational second-order density matrix theory: study of diatomic molecules along the potential energy curve

Authors

van Aggelen H.; Verstichel B.; Ayers P. W.; Bultinck P.; Cooper D. L.; Van Neck D.

Workshop on Quantum Marginals and Density Matrices 2009, Toronto, CA, 27/07/2009 - 31/07/2009

[Poster] Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method

Authors

Ghysels A.; Lee Woodcock III H.; Shao Y.; Brooks B. R.; Van Speybroeck V.; Van Neck D.; Waroquier M.

Seventh Canadian Computational Chemistry Conference (CCCC7), Halifax, CA, 20/07/2009 - 24/07/2009

[Poster] An efficient approach for the calculation of frequencies in macromolecules

Authors

Ghysels A.; Van Speybroeck V.; Van Neck D.; Brooks B. R.; Waroquier M.

MolSim 2009 course, Amsterdam, NL, 05/01/2009 - 16/01/2009

2008

[Poster] Normal modes in partially optimized molecular systems

Authors

Ghysels A.; Van Speybroeck V.; Van Neck D.; Brooks B. R.; Waroquier M.

SimBioMa 2008, Konstanz, DE, 02/04/2008 - 05/04/2008

2007

[Poster] Normal modes in partially optimized molecular systems

Authors

Ghysels A.; Van Neck D.; Van Speybroeck V.; Verstraelen T.; Waroquier M.

FirW PhD symposium 2007, Ghent, BE, 05/12/2007

[Poster] Normal modes in partially optimized molecular systems

Authors

Ghysels A.; Van Neck D.; Van Speybroeck V.; Verstraelen T.; Waroquier M.

Molecular Quantum Mechanics Conference 2007, Budapest, HU, 29/05/2007 - 03/06/2007

2006

[Poster] The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

11th International Conference on Theoretical Aspects of Catalysis, Berlin, DE, 11/06/2006 - 14/06/2006

2005

[Poster] An extended hindered rotor model involving Coriolis and vibrational-rotational coupling

Authors

Vansteenkiste P.; Van Neck D.; Van Speybroeck V.; Waroquier M.

DFT2005, Geneva, CH, 11/09/2005 - 15/09/2005

[Poster] Coupling of electrons to RPA excitations in atoms

Authors

Verdonck S.; Van Neck D.; Van Speybroeck V.; Waroquier M.

DFT2005, Geneva, CH, 11/09/2005 - 15/09/2005

[Poster] A new class of density functionals, based on the energy-dependence of the electronic self-energy

Authors

Van Neck D.; Van Speybroeck V.; Waroquier M.

DFT2005, Geneva, CH, 11/09/2005 - 15/09/2005

2003

[Poster] Influence of variable moments of inertia in internal rotations in butane, pentane and hexane

Authors

Vansteenkiste P.; Van Neck D.; Van Speybroeck V.; Waroquier M.

DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics", Brussels, BE, 07/09/2003 - 12/09/2003

2002

[Poster] Role of coupling of internal and external rotations on the ab initio determination of entropy and heat capacity of gas-phase alkanes

Authors

Vansteenkiste P.; Van Speybroeck V.; Van Neck D.; Waroquier M.

EUCO-CC4, 4th European Conference on Computational Chemistry, Assisi, IT, 01/09/2002 - 06/09/2002

2001

[Poster] Self-consistent solution of Dyson's equation up to second order: closed and open shell atoms

Authors

Peirs K.; Van Neck D.; Waroquier M.

9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics, Madrid, ES, 10/09/2001 - 14/09/2001

[Poster] Compton scattering on the proton and light nuclei in the delta-resonance region

Authors

Scholten O.; Kondratyuk S.; Van Daele L.; Van Neck D.; Waroquier M.; Korchin A. Y.

TAPS Workshop VI, Kryze, PL, 09/09/2001 - 13/09/2001

[Poster] Short-range correlations in nuclear matter using Green's functions within a discrete pole approximation

Authors

Dewulf Y.; Van Neck D.; Waroquier M.

The International Conference in Many-Body Theories, Manchester, GB, 09/07/2001 - 13/07/2001

[Poster] Compton scattering on the proton and light nuclei in the delta-resonance region

Authors

Van Daele L.; Kondratyuk S.; Korchin A. Y.; Van Neck D.; Scholten O.; Waroquier M.

Fifth Workshop on Electromagnetically Induced Two-Hadron Emission, Lund, SE, 13/06/2001 - 16/06/2001

2000

[Poster] Study of elementary reactions in the thermal cracking process

Authors

Van Speybroeck V.; Van Neck D.; Waroquier M.; Wauters S.; Saeys M.; Marin G. B.

FirW PhD symposium 2000, Ghent, BE, 05/12/2000

[Poster] Solution of the Dyson equatios in atomic systems

Authors

Peirs K.; Van Neck D.; Waroquier M.

DFT2000: Satellite Symposium of the 10th international Congress of Quantum Chemistry, Menton, FR, 11/06/2000 - 14/06/2000

[Poster] Study of elementary reactions in the thermal cracking process

Authors

Van Speybroeck V.; Van Neck D.; Waroquier M.; Wauters S.; Saeys M.; Marin G. B.

DFT2000: Satellite Symposium of the 10th international Congress of Quantum Chemistry, Menton, FR, 11/06/2000 - 14/06/2000

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

Office n°

dimitri.vanneck@ugent.be

+32 (0)9 264 65 57

References

https://biblio.ugent.be/person/801000661071

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Dimitri Van Neck

Publications

A1 publications

Published

2019

2018

2017

2016

2015

2014

2013

2012

2011

2010

2009

2008

2007

2006

2005

2003

2002

Other publications

A2 publications

2006

Books [B1/B2/B3]

Book

Conference proceedings [P1]

2015

2014

2006

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Invited talks

2017

2016

2015

2014

2011

2003

2002

Talks

2016

2015

2014

2013

2012

2010

2009

2007

2006

2002

Posters

2018

2017

2016

2014

2013

2012

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