591 citations · 7k across the 113 of their papers we have counts for
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Local embedding and effective downfolding in the auxiliary-field quantum Monte Carlo method
Brandon Eskridge, Henry Krakauer, Shiwei Zhang
A local embedding and effective downfolding scheme has been developed and implemented in the auxiliary-field quantum Monte Carlo (AFQMC) method. A local cluster in which electrons…
Finite-temperature Auxiliary-Field Quantum Monte Carlo: Self-Consistent Constraint and Systematic Approach to Low Temperatures
Yuan-Yao He, Mingpu Qin, Hao Shi +2
We describe an approach for many-body calculations with a finite-temperature, grand canonical ensemble formalism using auxiliary-field quantum Monte Carlo (AFQMC) with a self-consi…
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…
Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo
Shiwei Zhang
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a…
Metal-insulator transition in the ground-state of the three-band Hubbard model at half-filling
Ettore Vitali, Hao Shi, Adam Chiciak +1
The three-band Hubbard model is a fundamental model for understanding properties of the Copper-Oxygen planes in cuprate superconductors. We use cutting-edge auxiliary-field quantum…
Magnetic orders in the hole doped three-band Hubbard model: spin spirals, nematicity, and ferromagnetic domain walls
Adam Chiciak, Ettore Vitali, Hao Shi +1
The Copper-Oxygen planes in cuprates have been at the center of the search for a theory of high-temperature superconductivity. We conduct an extensive study of the ground state of…
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…
Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo
Mario Motta, Shiwei Zhang
We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies…