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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…
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…
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…
Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes
Alexander Sokolov, Sheng Guo, Enrico Ronca +1
In earlier work [J. Chem. Phys. 144, 064102 (2016)], we introduced a time-dependent formulation of the second-order N-electron valence perturbation theory (t-NEVPT2) which (i) had…
Combining internally contracted states and matrix product states to perform multireference perturbation theory
Sandeep Sharma, Gerald Knizia, Sheng Guo +1
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by t…
N-electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and poly-p-phenylene vinylene oligomer
Sheng Guo, Mark A. Watson, Weifeng Hu +2
The strongly-contracted variant of second order N -electron valence state perturbation theory (NEVPT2) is an efficient perturbative method to treat dynamic correlation without the…