250 citations · 566 across the 8 of their papers we have counts for
3 papers · 1 filter
Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
Huanchen Zhai, Henrik R. Larsson, Seunghoon Lee +10
Block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, tim…
An ab initio correction vector restricted active space approach to the L-edge XAS and 2p3d RIXS spectra of transition metal clusters
Seunghoon Lee, Huanchen Zhai, Garnet Kin-Lic Chan
We describe an ab initio approach to simulate L-edge X-ray absorption (XAS) and 2p3d resonant inelastic X-ray scattering (RIXS) spectroscopies. We model the strongly correlated ele…
Multireference protonation energetics of a dimeric model of nitrogenase iron-sulfur clusters
Huanchen Zhai, Seunghoon Lee, Zhi-Hao Cui +3
Characterizing the electronic structure of the iron--sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is…