density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
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physics.comp-ph2022★ 14 cited
Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
Yixiao Chen, Linfeng Zhang, Weinan E +1
We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variationa…
physics.comp-ph2022★ 37 cited
Many-Body Effects in the X-ray Absorption Spectra of Liquid Water
Fujie Tang, Zhenglu Li, Chunyi Zhang +4
X-ray absorption spectroscopy (XAS) is a powerful experimental technique to probe the local order in materials with core electron excitations. Experimental interpretation requires…