| 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 | 1606 | 2018 |
| 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), 2020 | 893 | 2020 |
| 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 | 871 | 2019 |
| The density matrix renormalization group for ab initio quantum chemistry S Wouters, D Van Neck The European Physical Journal D 68 (9), 272, 2014 | 312 | 2014 |
| 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 | 246 | 2016 |
| 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 | 187 | 2014 |
| 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 | 118 | 2016 |
| 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 | 108 | 2014 |
| 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 | 76 | 2016 |
| 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 | 72 | 2012 |
| 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 | 64 | 2018 |
| 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 | 59 | 2014 |
| 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 | 50 | 2013 |
| Projector quantum Monte Carlo with matrix product states S Wouters, B Verstichel, D Van Neck, GKL Chan Physical Review B 90 (4), 045104, 2014 | 30 | 2014 |
| 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 | 29 | 2017 |
| Five years of density matrix embedding theory S Wouters, CA Jimenez-Hoyos, GKL Chan Fragmentation: Toward Accurate Calculations on Complex Molecular Systems, 2017 | 23 | 2017 |
| 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 | 22 | |
| 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 | 20 | 2015 |
| 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 | 18 | 2013 |
| 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 | 16 | 2015 |
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyE-mail megerősítve itt: caltech.edu