Dr. ir. Sebastian Wouters

On the 3rd of July 2010 ir. Wouters has been rewarded with the Isabelle van Portugal prize by AIG for his excellent student career so far.

Dr. ir. Sebastian Wouters received a BEAF postdoc grant: Gustave Boël - Sofina - B.A.E.F. Fellow of the King Baudouin Foundation and the Belgian American Educational Foundation

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A1 Publications

Published

2018

T3NS: Three-Legged Tree Tensor Network States , K. Gunst, F. Verstraete, S. Wouters, Ö. Legeza, D. Van Neck , Journal of Chemical Theory and Computation , 14 (4), pp 2026–2033 , 2018 , IF: 5.245 , 4/35 [Q1]

2017

Block product density matrix embedding theory for strongly correlated spin systems , K. Gunst, S. Wouters, S. De Baerdemacker, D. Van Neck , Physical Review B , 95, 195127 , 2017 , IF: 3.836 , 18/67 [Q2]

2016

Cumulant Approximated Second-Order Perturbation Theory Based on Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study , Q. M. Phung, S. Wouters, K. Pierloot , Journal of Chemical Theory and Computation , 12 (9), 4352–4361 , 2016 , IF: 5.301 , 5/35 [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]

2015

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]
The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting , T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck , Journal of Molecular Catalysis A: Chemical , Vol. 406, 106-113 , 2015 , IF: 3.958 , 37/144 [Q2]
Mechanistic investigation on the oxygen transfer with the manganese-salen complex , T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck , ChemCatChem , 7 (17), 2711–2719 , 2015 , IF: 4.724 , 29/144 [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]
On the Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes , H. Goossens, J.M. Winne, S. Wouters, L. Hermosilla, P. J. De Clercq, M. Waroquier, V. Van Speybroeck, S. Catak , Journal of Organic Chemistry , 80 (5) 2609-2620 , 2015 , IF: 4.785 , 7/59 [Q1]

2014

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]
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]
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]
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]
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]
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

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]

Other Publications

B publications

2017

Five years of density matrix embedding theory , S. Wouters, C. A. Jiménez-Hoyos, G. K.-L. Chan , Wiley , ISBN 978-111912924-0 , 2017

Dissertations

(D1) , Accurate variational electronic structure calculations with the density matrix renormalization group , S. Wouters , Supervisor(s): Prof. Dr. Dimitri Van Neck, Prof. Dr. H. Verschelde , 05/05/2014

Keynote / Plenary / Invited talks

2016

Invited talk
Density matrix embedding theory: accurate reaction paths and a second-quantized formulation for the local density of states , S. Wouters, G. K.-L. Chan , ACS - Division of Computers in Chemistry , San Diego, USA , Sun, 13/03/2016 to Thu, 17/03/2016

2015

Invited talk
The density matrix renormalization group for ab initio quantum chemistry , S. Wouters , Workshop on Quantum Marginals and Numerical Ranges , Guelph, ON, Canada , Mon, 17/08/2015 to Fri, 21/08/2015
Invited talk
What can DMRG learn from (post-)Hartree-Fock theory? , S. Wouters , Workshop and Symposium on DMRG Technique for Strongly Correlated Systems in Physics and Chemistry , Natal, Brazil , Mon, 22/06/2015 to Sat, 27/06/2015

2014

Invited talk
What can Hartree-Fock theory tell us about the density matrix renormalization group? , S. Wouters , European Seminar on Computational Methods in Quantum Chemistry, 16th edition, 2014 , Houffalize, Belgium , Wed, 10/09/2014 to Sat, 13/09/2014

2012

Invited talk
Matrix product states and their uses in quantum chemistry , S. Wouters , Quantum Chemistry in Belgium 10th edition , Brussels, Belgium , Fri, 10/02/2012

Talks

2015

Computational insight into the polymerization of conjugated electroluminescent polymer PPV: Diradical character of monomers and dimers , J. Durdevic, S. Wouters, J. Romanova, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, D. Van Neck, M. Waroquier, V. Van Speybroeck, S. Catak , 250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL) , Boston, MA, USA , Sun, 16/08/2015 to Thu, 20/08/2015

2014

Thermal Equilibration of Endiandric Acids and the [1,5] Sigmatropic Shift in Bicyclo[4.2.0]octa-2,4-dienes , H. Goossens, J. Winne, S. Wouters, P. J. De Clercq, M. Waroquier, V. Van Speybroeck, S. Catak , MOLCHEM2014 , Istanbul, Turkey , Fri, 19/12/2014
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

2011

Matrix product states: imposing SU(2) x U(1) symmetry , S. Wouters , FANTOM Study Week on Dark Matter , Münster, Germany , Mon, 06/06/2011 to Fri, 10/06/2011

Posters

2018

Tree tensor networks in ab initio quantum chemistry , K. Gunst, F. Verstraete, S. Wouters, Ö. Legeza, D. Van Neck , Numerical Methods in Strongly Correlated Quantum Systems , Marburg, Germany , Mon, 19/02/2018 to Fri, 23/02/2018

2014

PPV Polymerization via the Gilch Route: Effect of Diradical Character of Monomers and Dimers , J. Durdevic, S. Catak, S. Wouters, B. Champagne, T. Junkers, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Promoting Female excellence in Theoretical and Computational Chemistry II , Oslo, Norway , Fri, 13/06/2014 to Mon, 16/06/2014
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
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

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

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

2011

Longitudinal static (hyper)polarizabilities of one-dimensional chemical systems, obtained with SU(2)xU(1) invariant matrix product states , S. Wouters , RPMBT16 , San Carlos de Bariloche, Argentina , Mon, 28/11/2011 to Mon, 05/12/2011

Funding