1.2k citations · 2.6k across the 18 of their papers we have counts for
3 papers · 1 filter
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
Sebastian Wouters, Veronique Van Speybroeck, Dimitri Van Neck
We have implemented internally contracted complete active space second order perturbation theory (CASPT2) with the density matrix renormalization group (DMRG) as active space solve…
Five years of density matrix embedding theory
Sebastian Wouters, Carlos A. Jiménez-Hoyos, Garnet K. -L. Chan
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for qu…
A practical guide to density matrix embedding theory in quantum chemistry
Sebastian Wouters, Carlos A. Jiménez-Hoyos, Qiming Sun +1
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is…