Sebastian Wouters

Publications

A1 publications

Published

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

2017

[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] Cumulant Approximated Second-Order Perturbation Theory Based on Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study

Authors

Phung Q. M.; Wouters S.; Pierloot K.

Journal of Chemical Theory and Computation 2016. 12(9): 4352 - 4361.

http://dx.doi.org/10.1021/acs.jctc.6b00714

[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] A practical guide to density matrix embedding theory in quantum chemistry

Authors

Wouters S.; Jiménez-Hoyos C. A.; Sun Q.; Chan G. K.-L.

Journal of Chemical Theory and Computation 2016. 12(6): 2706 - 2719. IF: 5.245 4/36 [Q1]

http://dx.doi.org/10.1021/acs.jctc.6b00316

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] The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting

Authors

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

Journal of Molecular Catalysis A: Chemical 2015. 406: 106 - 113.

https://doi.org/10.1016/j.molcata.2015.05.020

[A1 Publication] Mechanistic investigation on the oxygen transfer with the manganese-salen complex

Authors

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

ChemCatChem 2015. 7(17): 2711 - 2719. IF: 4.5 63/161 [Q2]

http://dx.doi.org/10.1002/cctc.201500584

[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

[A1 Publication] On the Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes

Authors

Goossens H.; Winne J. M.; Wouters S.; Hermosilla L.; De Clercq P. J.; Waroquier M.; Van Speybroeck V.; Catak S.

Journal of Organic Chemistry 2015. 80(5): 2609 - 2620.

http://dx.doi.org/10.1021/jo5027639

2014

[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] 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] 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] 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] 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] 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

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] 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] 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

Other publications

Dissertations [MSc and PhD]

PhD thesis

2014

[PhD Thesis] Accurate variational electronic structure calculations with the density matrix renormalization group

Authors

Wouters S.

Supervisor(s):

prof. dr. Dimitri Van Neck

prof. dr.

Verschelde H.

Doctor of Science: Physics, 05/05/2014.

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

Invited talks

2016

[Invited talk] Density matrix embedding theory: accurate reaction paths and a second-quantized formulation for the local density of states

Authors

Wouters S.; Chan G. K.-L.

ACS - Division of Computers in Chemistry, San Diego, US, 13/03/2016 - 17/03/2016

2015

[Invited talk] The density matrix renormalization group for ab initio quantum chemistry

Authors

Wouters S.

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

[Invited talk] What can DMRG learn from (post-)Hartree-Fock theory?

Authors

Wouters S.

Workshop and Symposium on DMRG Technique for Strongly Correlated Systems in Physics and Chemistry, Natal, BR, 22/06/2015 - 27/06/2015

2014

[Invited talk] What can Hartree-Fock theory tell us about the density matrix renormalization group?

Authors

Wouters S.

European Seminar on Computational Methods in Quantum Chemistry, 16th edition, 2014, Houffalize, BE, 10/09/2014 - 13/09/2014

2012

[Invited talk] Matrix product states and their uses in quantum chemistry

Authors

Wouters S.

Quantum Chemistry in Belgium 10th edition, Brussels, BE, 10/02/2012

Talks

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

2014

[Talk] Thermal Equilibration of Endiandric Acids and the [1,5] Sigmatropic Shift in Bicyclo[4.2.0]octa-2,4-dienes

Authors

Goossens H.; Winne J.; Wouters S.; De Clercq P. J.; Waroquier M.; Van Speybroeck V.; Catak S.

MOLCHEM2014, Istanbul, TR, 19/12/2014

[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

2011

[Talk] Matrix product states: imposing SU(2) x U(1) symmetry

Authors

Wouters S.

FANTOM Study Week on Dark Matter, Münster, DE, 06/06/2011 - 10/06/2011

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

2014

[Poster] PPV Polymerization via the Gilch Route: Effect of Diradical Character of Monomers and Dimers

Authors

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

Promoting Female excellence in Theoretical and Computational Chemistry II, Oslo, NO, 13/06/2014 - 16/06/2014

[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] 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

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] 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

2011

[Poster] Longitudinal static (hyper)polarizabilities of one-dimensional chemical systems, obtained with SU(2)xU(1) invariant matrix product states

Authors

Wouters S.

16th International Conference on Recent Progress in Many-Body Theories (RPMBT16) (2011), San Carlos de Bariloche, AR, 28/11/2011 - 05/12/2011

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Sebastian Wouters

Publications

A1 publications

Published

2018

2017

2016

2015

2014

2013

2012

Other publications

Dissertations [MSc and PhD]

PhD thesis

2014

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

Invited talks

2016

2015

2014

2012

Talks

2015

2014

2011

Posters

2018

2014

2013

2012

2011

Contact information

References