Response properties in phaseless auxiliary field quantum Monte Carlo.
J Chem Phys
; 159(18)2023 Nov 14.
Article
en En
| MEDLINE
| ID: mdl-37937933
ABSTRACT
We present a method for calculating first-order response properties in phaseless auxiliary field quantum Monte Carlo by applying automatic differentiation (AD). Biases and statistical efficiency of the resulting estimators are discussed. Our approach demonstrates that AD enables the calculation of reduced density matrices with the same computational cost scaling per sample as energy calculations, accompanied by a cost prefactor of less than four in our numerical calculations. We investigate the role of self-consistency and trial orbital choice in property calculations. We find that orbitals obtained using density functional theory perform well for the dipole moments of selected molecules compared to those optimized self-consistently.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2023
Tipo del documento:
Article
País de afiliación:
Estados Unidos