Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization

[Image: see text] We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-sized molecules, some of which are challenging for high-lev...

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Autores principales: Shepard, Stuart, Panadés-Barrueta, Ramón L., Moroni, Saverio, Scemama, Anthony, Filippi, Claudia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648196/
https://www.ncbi.nlm.nih.gov/pubmed/36314602
http://dx.doi.org/10.1021/acs.jctc.2c00769
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author Shepard, Stuart
Panadés-Barrueta, Ramón L.
Moroni, Saverio
Scemama, Anthony
Filippi, Claudia
author_facet Shepard, Stuart
Panadés-Barrueta, Ramón L.
Moroni, Saverio
Scemama, Anthony
Filippi, Claudia
author_sort Shepard, Stuart
collection PubMed
description [Image: see text] We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-sized molecules, some of which are challenging for high-level coupled-cluster calculations to model accurately. Our fixed-node diffusion Monte Carlo excitation energies are in very good agreement with reliable benchmarks, when available, and provide accurate predictions for excitation energies of difficult systems where reference values are lacking.
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spelling pubmed-96481962022-11-15 Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization Shepard, Stuart Panadés-Barrueta, Ramón L. Moroni, Saverio Scemama, Anthony Filippi, Claudia J Chem Theory Comput [Image: see text] We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-sized molecules, some of which are challenging for high-level coupled-cluster calculations to model accurately. Our fixed-node diffusion Monte Carlo excitation energies are in very good agreement with reliable benchmarks, when available, and provide accurate predictions for excitation energies of difficult systems where reference values are lacking. American Chemical Society 2022-10-31 2022-11-08 /pmc/articles/PMC9648196/ /pubmed/36314602 http://dx.doi.org/10.1021/acs.jctc.2c00769 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Shepard, Stuart
Panadés-Barrueta, Ramón L.
Moroni, Saverio
Scemama, Anthony
Filippi, Claudia
Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization
title Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization
title_full Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization
title_fullStr Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization
title_full_unstemmed Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization
title_short Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization
title_sort double excitation energies from quantum monte carlo using state-specific energy optimization
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648196/
https://www.ncbi.nlm.nih.gov/pubmed/36314602
http://dx.doi.org/10.1021/acs.jctc.2c00769
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