ArticleJournal of chemical theory and computation2023
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed.
- Accurate Core-Level Ionization Energies from an Affordable Second-Order Approach.Journal of chemical theory and computation · 2026Article
- An Improved Virtual Orbital Driven Similarity Renormalization Group Approach for Core-Ionized and Core-Excited States.Journal of chemical theory and computation · 2025Article
- Overview of Developments in the MRCC Program System.The journal of physical chemistry. A · 2025Article
- Core-Excited States for Open-Shell Systems in Similarity-Transformed Equation-of-Motion Theory.Journal of chemical theory and computation · 2025Article
- Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set.Journal of chemical theory and computation · 2024Article
- Reduced-Cost Second-Order Algebraic-Diagrammatic Construction Method for Core Excitations.Journal of chemical theory and computation · 2023Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The double-hybrid (DH) time-dependent density functional theory is extended to core excitations. Two different DH formalisms are presented utilizing the core-valence separation (CVS) approximation. First, a CVS-DH variant is introduced relying on the genuine perturbative second-order correction, while an iterative analogue is also presented using our second-order algebraic-diagrammatic construction [ADC(2)]-based DH ansatz. The performance of the new approaches is tested for the most popular DH functionals using the recently proposed XABOOM [
Identifiers
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Registered trials
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.