80 citations · 80 across the 1 of their papers we have counts for
6 papers
Quantum computation of molecular response properties
Xiaoxia Cai, Wei-Hai Fang, Heng Fan +1
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with wi…
Stochastic many-body perturbation theory for electron correlation energies
Zhendong Li
Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochas…
Stimulated X-ray Raman and Absorption Spectroscopy of Iron-Sulfur Dimers
Daeheum Cho, Jeremy R. Rouxel, Shaul Mukamel +2
Iron-sulfur complexes play an important role in biological processes such as metabolic electron transport. A detailed understanding of the mechanism of long range electron transfer…
Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunctions
Zhendong Li, Sheng Guo, Qiming Sun +1
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have…
A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces
Sheng Guo, Zhendong Li, Garnet Kin-Lic Chan
We describe a low cost alternative to the standard variational DMRG (density matrix renormalization group) algorithm that is analogous to the combination of selected configuration…
Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians
Enrico Ronca, Zhendong Li, Carlos A. Jimenez-Hoyos +1
We study the dynamical density matrix renormalization group (DDMRG) and time-dependent density matrix renormalization group (td-DMRG) algorithms in the ab initio context, to comput…