All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer-Reference-Cited by-同舟云学术

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All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer

Published:2019-05-22 Issue:7 Volume:15 Page:4044-4055
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nakano Kousuke¹²^ORCID,Maezono Ryo²³,Sorella Sandro¹

Affiliation:

1. International School for Advanced Studies (SISSA), Via Bonomea 265, 34136, Trieste, Italy

2. School of Information Science, Japan Advanced Institute of Science and Technology (JAIST), Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan

3. Computational Engineering Applications Unit, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan

Funder

Toyota Motor Corporation

Ministry of Education, Culture, Sports, Science and Technology

Air Force Office of Scientific Research

Simons Foundation

I-O DATA Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00295

Reference86 articles.

1. Quantum Monte Carlo simulations of solids

2. Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

3. Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

4. Mussard, B.; Coccia, E.; Assaraf, R.; Otten, M.; Umrigar, C. J.; Toulouse, J. Advances in Quantum Chemistry, Vol. 76; Academic Press, 2018; pp 255–270.

5. Quantum Monte Carlo calculations of energy gaps from first principles

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