1.2k citations · 2.6k across the 18 of their papers we have counts for
18 papers
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
T3NS: three-legged tree tensor network states
Klaas Gunst, Frank Verstraete, Sebastian Wouters +2
We present a new variational tree tensor network state (TTNS) ansatz, the three-legged tree tensor network state (T3NS). Physical tensors are interspersed with branching tensors. P…
The Python-based Simulations of Chemistry Framework (PySCF)
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt +9
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in…
Block product density matrix embedding theory for strongly correlated spin systems
Klaas Gunst, Sebastian Wouters, Stijn De Baerdemacker +1
Density matrix embedding theory (DMET) is a relatively new technique for the calculation of strongly correlated systems. Recently, block product DMET (BPDMET) was introduced for th…
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…