ArticleJournal of chemical theory and computation2019
Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries.
Article in Journal of chemical theory and computation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
- Nodal Error behind Discrepancies between Coupled Cluster and Diffusion Monte Carlo.Journal of chemical theory and computation · 2026Article
- A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage.The journal of physical chemistry. A · 2025Article
- Excited-State Forces with GW-BSE Through the Hellmann-Feynman Theorem.International journal of molecular sciences · 2025Article
- A New Combined Computational and Experimental Approach to Characterize Photoactive Conjugated 3D Polymers.Small (Weinheim an der Bergstrasse, Germany) · 2025Article
- Ab initio quantum chemistry with neural-network wavefunctions.Nature reviews. Chemistry · 2023Review
- Electronic excited states in deep variational Monte Carlo.Nature communications · 2023Article
- Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models.Journal of chemical theory and computation · 2022Article
- Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization.Journal of chemical theory and computation · 2022Article
- Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree.The journal of physical chemistry letters · 2022Article
- Energy Landscape of State-Specific Electronic Structure Theory.Journal of chemical theory and computation · 2022Article
- Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes.Journal of chemical theory and computation · 2022Article
- Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene.Journal of chemical theory and computation · 2021Article
- Molecular Photochemistry: Recent Developments in Theory.Angewandte Chemie (International ed. in English) · 2020Review
- Variational Principles in Quantum Monte Carlo: The Troubled Story of Variance Minimization.Journal of chemical theory and computation · 2020Article
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Authors and funding
5 authors.
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Abstract
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient is a robust protocol to obtain balanced ground- and excited-state Jastrow-Slater wave functions at a given geometry, and to maintain such a balanced description as we relax the structure in the excited state. We use determinantal components generated via a selected configuration interaction scheme which targets the same second-order perturbation energy correction for all states of interest at different geometries, and fully optimize all variational parameters in the resultant Jastrow-Slater wave functions. Importantly, the excitation energies as well as the structural parameters in the ground and excited states are converged with very compact wave functions comprising few thousand determinants in a minimally augmented double-ζ basis set. These results are obtained already at the variational Monte Carlo level, the more accurate diffusion Monte Carlo method yielding only a small improvement in the adiabatic excitation energies. We find that matching Jastrow-Slater wave functions with similar variances can yield excitation energies compatible with our best estimates; however, the variance-matching procedure requires somewhat larger determinantal expansions to achieve the same accuracy, and it is less straightforward to adapt during structural optimization in the excited state.
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