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

Stuart Shepard, Ramón L Panadés-Barrueta, Saverio Moroni, Anthony Scemama, Claudia Filippi

Abstract read

In one paragraph

Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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0cells of the map it votes in

1citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

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3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

State-Specific Configuration Interaction for Excited States.Journal of chemical theory and computation · 2023
Article

4 · The record

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5 · Who and what money

Authors and funding

5 authors.

Stuart ShepardMESA+ Institute for Nanotechnology, University of Twente, 7500 AE Enschede, The Netherlands.ORCID 0000-0003-2355-7824

Ramón L Panadés-BarruetaMESA+ Institute for Nanotechnology, University of Twente, 7500 AE Enschede, The Netherlands.

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

Anthony ScemamaLaboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, 31062 Toulouse, France.ORCID 0000-0003-4955-7136

Claudia FilippiMESA+ Institute for Nanotechnology, University of Twente, 7500 AE Enschede, The Netherlands.ORCID 0000-0002-2425-6735

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

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.

Identifiers

PMID36314602

DOI10.1021/acs.jctc.2c00769

PMCPMC9648196

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.