2016/02/17 by Claudia Filippi, Roland Assaraf, Saverio Moroni · 2 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Computation #Formalism (music) #Monte Carlo method #Pseudopotential #Quantum #Quantum Monte Carlo #Quantum, superfluid, helium dynamics #Simple (philosophy) #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.4948778
15 pages, 3 figures
arxiv created 2016/02/17 · openalex publication_date 2016/05/17 · arxiv updated 2016/06/22 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.