ArticleThe Journal of chemical physics2025
Accurate and efficient prediction of double excitation energies using the particle-particle random phase approximation.
Article in The Journal of chemical physics, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- The Dose Makes the Poison: Perturbative Steps toward the Ultimate Linearized Coupled Cluster Method.Journal of chemical theory and computation · 2026Article
- A Multiscale Simulation Framework for Elucidating Photochemical Structure-Activity Relationships of Photoswitchable Ligands in Complex Biomolecular Environments.Journal of chemical information and modeling · 2025Article
- Excited-State Densities from Time-Dependent Density Functional Response Theory.Journal of chemical theory and computation · 2025Article
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- Capturing the Elusive Curve-Crossing in Low-Lying States of Butadiene with Dressed TDDFT.The journal of physical chemistry letters · 2025Article
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Authors and funding
4 authors.
Funding
Abstract
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as an efficient and accurate approach for computing double excitation energies. We benchmark ppRPA using various exchange-correlation functionals for 21 molecular systems and two point defect systems. Our results show that ppRPA with functionals containing appropriate amounts of exact exchange provides accuracy comparable to high-level wave function methods such as CCSDT and CASPT2, with significantly reduced computational cost. Furthermore, we demonstrate the use of ppRPA starting from an excited (N - 2)-electron state calculated by ΔSCF for the first time, as well as its application to double excitations in bulk periodic systems. These findings suggest that ppRPA is a promising tool for the efficient calculation of double and partial double excitation energies in both molecular and bulk systems.
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