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Dr. ir. Sebastian Wouters

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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] , [+]

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] , [+]

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] , [+]

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] , [+]

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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

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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

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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

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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

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

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

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Funding

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Project related stays / meetings / visits

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LUEST 2014

Sat, 31/05/2014 to Fri, 06/06/2014

Telluride, Colorado, USA

TSR Workshop

Sat, 31/05/2014 to Fri, 13/06/2014

Telluride, Colorado, USA

Stay at Princeton University

Sun, 04/08/2013 to Mon, 02/09/2013

Princeton, New Jersey, NY, USA

Stay at Princeton University

Wed, 26/09/2012 to Sun, 09/12/2012

Princeton, USA

LUEST Conference

Sat, 16/06/2012 to Tue, 26/06/2012

Telluride, USA

FANTOM study week

Mon, 04/06/2012 to Fri, 08/06/2012

Leuven, Belgium

Networking tensor networks: many-body systems and simulations

Sat, 05/05/2012 to Sat, 19/05/2012

Benasque, Spain

RPMBT16 & ANDES/ALPS

Sun, 27/11/2011 to Sat, 03/12/2011

Bariloche, Argentina

FANTOM Study Week on Dark Matter

Mon, 06/06/2011 to Fri, 10/06/2011

Münster, Germany

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Preface First

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You are here

Dr. ir. Sebastian Wouters

Primary tabs

Content

Quick links

A1 Publications

Published

2018

2017

2016

2015

2014

2013

2012

Other Publications

B publications

2017

Dissertations

Keynote / Plenary / Invited talks

2016

2015

2014

2012

Talks

2015

2014

2011

Posters

2018

2014

2013

2012

2011

Funding

Postscript First

Postscript Second

Postscript Third

Preface First

Preface Second

Preface Third