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Sebastian Wouters
Sebastian Wouters
Bricsys
Verifierad e-postadress på bricsys.com - Startsida
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PySCF: the Python‐based simulations of chemistry framework
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, J McClain, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1340, 2018
6832018
Openmolcas: From source code to insight
IF Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, JJ Bao, ...
Journal of Chemical Theory and Computation 15 (11), 5925-5964, 2019
3402019
The density matrix renormalization group for ab initio quantum chemistry
S Wouters, D Van Neck
The European Physical Journal D 68 (9), 272, 2014
2052014
Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
The Journal of chemical physics 153 (2), 024109, 2020
1482020
CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
S Wouters, W Poelmans, PW Ayers, D Van Neck
Computer Physics Communications 185 (6), 1501-1514, 2014
1462014
A practical guide to density matrix embedding theory in quantum chemistry
S Wouters, CA Jiménez-Hoyos, Q Sun, GKL Chan
Journal of chemical theory and computation 12 (6), 2706-2719, 2016
1442016
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
The Journal of Chemical Physics 140 (24), 241103, 2014
1012014
Cumulant Approximated Second-Order Perturbation Theory Based on Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study
QM Phung, S Wouters, K Pierloot
Journal of Chemical Theory and Computation 12 (9), 4352-4361, 2016
842016
Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations
S Wouters, PA Limacher, D Van Neck, PW Ayers
The Journal of Chemical Physics 136 (13), 134110, 2012
612012
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
582016
Linear Response Theory for the Density Matrix Renormalization Group: Efficient Algorithms for Strongly Correlated Excited States
N Nakatani, S Wouters, D Van Neck, GKL Chan
The Journal of Chemical Physics 140 (2), 024108, 2014
462014
Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods
S Wouters, N Nakatani, D Van Neck, GKL Chan
Physical Review B 88 (7), 075122, 2013
372013
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), 2026-2033, 2018
352018
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 (19), 195127, 2017
212017
PySCF: the Python-based simulations of chemistry framework. 2017
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ...
URL https://onlinelibrary. wiley. com/doi/abs/10 1002, 0
21
Projector quantum Monte Carlo with matrix product states
S Wouters, B Verstichel, D Van Neck, GKL Chan
Physical Review B 90 (4), 045104, 2014
202014
CheMPS2: Improved DMRG-SCF routine and correlation functions
S Wouters, W Poelmans, S De Baerdemacker, PW Ayers, D Van Neck
Computer Physics Communications 191, 235-237, 2015
182015
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, 12-21, 2013
152013
Five years of density matrix embedding theory
S Wouters, CA Jimenez-Hoyos, GKL Chan
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems, 2017
122017
On the Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes
H Goossens, JM Winne, S Wouters, L Hermosilla, PJ De Clercq, ...
The Journal of Organic Chemistry 80 (5), 2609-2620, 2015
112015
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Artiklar 1–20