591 citations · 7k across the 113 of their papers we have counts for
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Algorithm for branching and population control in correlated sampling
Siyuan Chen, Yiqi Yang, Miguel Morales +1
Correlated sampling has wide-ranging applications in Monte Carlo calculations. When branching random walks are involved, as commonly found in many algorithms in quantum physics and…
Accurate Kohn-Sham auxiliary system from the ground state density of solids
Ayoub Aouina, Matteo Gatti, Siyuan Chen +2
The Kohn-Sham (KS) system is an auxiliary system whose effective potential is unknown in most cases. It is in principle determined by the ground state density, and it has been foun…
Some Recent Developments in Auxiliary-Field Quantum Monte Carlo for Real Materials
Hao Shi, Shiwei Zhang
The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method for correlated many-electron systems, which is being increasingly applied in lattice models, at…
Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure
Mario Motta, Shiwei Zhang, Garnet Kin-Lic Chan
We describe how to incorporate symmetries of the Hamiltonian into auxiliary-field quantum Monte Carlo calculations (AFQMC). Focusing on the case of Abelian symmetries, we show that…
Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition
Mario Motta, James Shee, Shiwei Zhang +1
We describe an algorithm to reduce the cost of auxiliary-field quantum Monte Carlo (AFQMC) calculations for the electronic structure problem. The technique uses a nested low-rank f…
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units
James Shee, Evan J. Arthur, Shiwei Zhang +2
We present an implementation of phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) utilizing graphical processing units (GPUs). The AFQMC method is recast in terms of matrix…