362 citations · 1.6k across the 33 of their papers we have counts for
33 papers
Non-perturbative Many-Body Treatment of Molecular Magnets
Brandon Eskridge, Henry Krakauer, Shiwei Zhang
Molecular magnets have received significant attention because of their potential applications in quantum information and quantum computing. A delicate balance of electron correlati…
Ab initio Calculations in Atoms, Molecules, and Solids, Treating Spin-Orbit Coupling and Electron Interaction on Equal Footing
Brandon Eskridge, Henry Krakauer, Hao Shi +1
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general co…
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…
Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials
Fengjie Ma, Shiwei Zhang, Henry Krakauer
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudo…
Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer
Wirawan Purwanto, Shiwei Zhang, Henry Krakauer
Chemical accuracy is difficult to achieve for systems with transition metal atoms. Third row transition metal atoms are particularly challenging due to strong electron-electron cor…
Electron-phonon coupling and exchange-correlation effects in superconducting under high pressure
Matej Komelj, Henry Krakauer
We investigate the phase of sulphur hydride under high pressure 200 GPa by means of {\it ab-initio} calculations within the framework of the density-functiona…