ArticleThe journal of physical chemistry letters2016
Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.
Article in The journal of physical chemistry letters, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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Who cites it
30 citing papers in PubMed.
- Improving coupled cluster theory for strongly correlated molecules with Kohn-Sham density encoding.Nature communications · 2026Article
- Nuclear-Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime.Journal of chemical theory and computation · 2026Article
- A Density Functional Valence Bond Study on the Excited States.Molecules (Basel, Switzerland) · 2025Article
- Multistate density functional theory for local and charge-transfer tripdoublet states from triplet-free radical interactions.Advances in quantum chemistry · 2025Article
- Excited-State Energy Decomposition Analysis.Annual reports in computational chemistry · 2025Article
- Structure of Multi-State Correlation in Electronic Systems.Journal of chemical theory and computation · 2024Article
- Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory.The journal of physical chemistry. A · 2023Article
- Cryo-EM structures of LHCII in photo-active and photo-protecting states reveal allosteric regulation of light harvesting and excess energy dissipation.Nature plants · 2023Article
- Review
- State-Specific Configuration Interaction for Excited States.Journal of chemical theory and computation · 2023Article
- Excimer Energies.The journal of physical chemistry letters · 2023Article
- Fundamental Variable and Density Representation in Multistate DFT for Excited States.Journal of chemical theory and computation · 2022Article
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.Physical chemistry chemical physics : PCCP · 2022Review
- Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory.Journal of chemical theory and computation · 2022Review
- Multistate Density Functional Theory of Excited States.The journal of physical chemistry letters · 2022Article
- Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory.Chemical science · 2022Review
- Minimal Active Space for Diradicals Using Multistate Density Functional Theory.Molecules (Basel, Switzerland) · 2022Article
- Multireference Density Functional Theory for Describing Ground and Excited States with Renormalized Singles.The journal of physical chemistry letters · 2022Article
- The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking.Topics in current chemistry (Cham) · 2021Review
- A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited.Molecules (Basel, Switzerland) · 2021Article
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Authors and funding
4 authors.
Funding
Abstract
A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.
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