Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo.

Dash, Monika; Moroni, Saverio; Scemama, Anthony; Filippi, Claudia.

Affiliation

Dash M; MESA+ Institute for Nanotechnology , University of Twente , P.O. Box 217, 7500 AE Enschede , The Netherlands.
Moroni S; CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, and SISSA Scuola Internazionale Superiore di Studi Avanzati , Via Bonomea 265 , I-34136 Trieste , Italy.
Scemama A; Laboratoire de Chimie et Physique Quantiques , Université de Toulouse , CNRS, UPS, 118 Route de Narbonne , 31077 Toulouse , France.
Filippi C; MESA+ Institute for Nanotechnology , University of Twente , P.O. Box 217, 7500 AE Enschede , The Netherlands.

J Chem Theory Comput ; 14(8): 4176-4182, 2018 Aug 14.

Article in En | MEDLINE | ID: mdl-29953810

Full text: 1 Database: MEDLINE Language: En Year: 2018 Type: Article

Full text: 1 Database: MEDLINE Language: En Year: 2018 Type: Article