Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries-Reference-Cited by-同舟云学术

Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries

Published:2019-07-26 Issue:9 Volume:15 Page:4896-4906
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dash Monika¹^ORCID,Feldt Jonas¹,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, 31062 Toulouse, France

Funder

Deutsche Forschungsgemeinschaft

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.9b00476

Reference75 articles.

1. Electronic structure by quantum Monte Carlo: atoms, molecules and solids

2. Brueckner-Goldstone quantum Monte Carlo for correlation energies and quasiparticle energy bands of one-dimensional solids

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

4. Fast and accurate quantum Monte Carlo for molecular crystals

5. Quantum Monte Carlo simulations of a giant {Ni21Gd20} cage with a S = 91 spin ground state

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