Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo-Reference-Cited by-同舟云学术

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

Published:2018-06-28 Issue:8 Volume:14 Page:4176-4182
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dash Monika¹^ORCID,Moroni Saverio²,Scemama Anthony³,Filippi Claudia¹^ORCID

Affiliation:

1. MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands

2. CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, and SISSA Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste, Italy

3. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, 118 Route de Narbonne, 31077 Toulouse, France

Funder

Shell

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00393

Reference46 articles.

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

2. Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow–Slater Expansions

3. Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions

4. SPIN–CIPSI calculations on H2CO

5. Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithm

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