Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo - Sorbonne Université
Article Dans Une Revue The Journal of Chemical Physics Année : 2016

Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

Résumé

We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, in both all-electron and pseudopotential calculations.

Domaines

Chimie

Dates et versions

hal-01321668 , version 1 (26-05-2016)

Identifiants

Citer

Claudia Filippi, Roland Assaraf, Saverio Moroni. Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo. The Journal of Chemical Physics, 2016, 144 (19), pp.194105. ⟨10.1063/1.4948778⟩. ⟨hal-01321668⟩
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