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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…