88 citations · 115 across the 2 of their papers we have counts for
6 papers
Direct comparison of many-body methods for realistic electronic Hamiltonians
Kiel T. Williams, Yuan Yao, Jia Li +22
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good…
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…
An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces
Sheng Guo, Zhendong Li, Garnet Kin-Lic Chan
We present an efficient stochastic algorithm for the recently introduced perturbative density matrix renormalization group (p-DMRG) method for large active spaces. The stochastic i…
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…
Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
Mario Motta, David M. Ceperley, Garnet Kin-Lic Chan +18
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and…
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…