Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session N03: Electronic Structure in Open Science III
11:30 AM–2:30 PM,
Wednesday, March 8, 2023
Room: Room 126
Sponsoring
Unit:
DCP
Chair: T. Daniel Crawford, Virginia Tech
Abstract: N03.00005 : Relativistic Quantum Chemistry workflow in PySCF and Dice*
1:06 PM–1:42 PM
Presenter:
Xubo Wang
(University of Colorado Boulder)
Author:
Xubo Wang
(University of Colorado Boulder)
Dice (available at https://github.com/sanshar/Dice) is an electronic structure package with an emphasis on stochastic electronic structure methods. Semistochastic Heat-bath Configuration Interaction (SHCI), stochastic variance of N-electron Valence state Perturbation Theory (NEVPT), various quantum Monte Carlo (QMC) methods including Variational Monte Carlo (VMC), Auxiliary-field Quantum Monte Carlo (AFQMC), Green's Function Monte Carlo (GFMF) and Full-Configuration Interaction Quantum Monte Carlo (FCIQMC) are all implemented in the package and the entire workflow is closely related with PySCF. Among these methods, SHCI and AFQMC have been extended to treat relativistic Hamiltonians. One can use SHCI handle over 100 spinors which is close to the relativistic implementation of MRCI at a near FCI quatlity. With AFQMC, correlating hundreds of spinors has also become possible. With selected CI wave function as a trial, the systematic bias in phaseless AFQMC is further reduced and can produce results at near FCI quality with an error at sub-millihartree scale.
PySCF in conjunction with Dice have provided a new toolset to the relativistic community to study more challenging systems with both standard methods and these emerging stochastic methods.
*Xubo Wang was supported through the National Science Foundation grant CHE-2145209.
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