ArticleThe journal of physical chemistry letters2017
Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.
Article in The journal of physical chemistry letters, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Nonorthogonal Configuration Interaction of Constraint-Based Orbital-Optimized Excited States: A Versatile Method for Theoretical Photochemistry.Journal of chemical theory and computation · 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
- Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory.The journal of physical chemistry. A · 2023Article
- Review
- 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
- Biomolecular QM/MM Simulations: What Are Some of the "Burning Issues"?The journal of physical chemistry. B · 2021Article
- Block-Localized Excitation for Excimer Complex and Diabatic Coupling.Journal of chemical theory and computation · 2021Article
- Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants.Journal of chemical theory and computation · 2021Article
- Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states.npj computational materials · 2021Article
- Catalytic hydrogen atom transfer from hydrosilanes to vinylarenes for hydrosilylation and polymerization.Nature catalysis · 2019Article
- Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism ofFrontiers in chemistry · 2018Article
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Authors and funding
4 authors.
Funding
Abstract
Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.
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