1.2k citations · 2.1k across the 18 of their papers we have counts for
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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…
Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry
Zhi-Hao Cui, Arkajit Mandal, David R. Reichman
We apply the Lang-Firsov (LF) transformation to electron-boson coupled Hamiltonians and variationally optimize the transformation parameters and molecular orbital coefficients to d…
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…
Is there evidence for exponential quantum advantage in quantum chemistry?
Seunghoon Lee, Joonho Lee, Huanchen Zhai +15
The idea to use quantum mechanical devices to simulate other quantum systems is commonly ascribed to Feynman. Since the original suggestion, concrete proposals have appeared for si…
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…
Projected Density Matrix Embedding Theory with Applications to the Two-Dimensional Hubbard Model
Xiaojie Wu, Zhi-Hao Cui, Yu Tong +3
Density matrix embedding theory (DMET) is a quantum embedding theory for strongly correlated systems. From a computational perspective, one bottleneck in DMET is the optimization o…