Articlenpj computational materials2021
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states.
Article in npj computational materials, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 23 citations in OpenAlex.
- 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
- Clustering Cu-S based compounds using periodic table representation and compositional Wasserstein distance.Scientific reports · 2024Article
- 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
- 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
- Multistate Density Functional Theory of Excited States.The journal of physical chemistry letters · 2022Article
- Minimal Active Space for Diradicals Using Multistate Density Functional Theory.Molecules (Basel, Switzerland) · 2022Article
- Multistate Density Functional Theory: Theory, Methods, and Applications.Wiley interdisciplinary reviews. Computational molecular scienceArticle
Corrections and comments
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Authors and funding
4 authors at 3 institutions in 2 countries.
Funding
Abstract
Multistate density functional theory (MSDFT) employing a minimum active space (MAS) is presented to determine charge transfer (CT) and local excited states of bimolecular complexes. MSDFT is a hybrid wave function theory (WFT) and density functional theory, in which dynamic correlation is first incorporated in individual determinant configurations using a Kohn-Sham exchange-correlation functional. Then, nonorthogonal configuration-state interaction is performed to treat static correlation. Because molecular orbitals are optimized separately for each determinant by including Kohn-Sham dynamic correlation, a minimal number of configurations in the active space, essential to representing low-lying excited and CT states of interest, is sufficient to yield the adiabatic states. We found that the present MAS-MSDFT method provides a good description of covalent and CT excited states in comparison with experiments and high-level computational results. Because of the simplicity and interpretive capability through diabatic configuration weights, the method may be useful in dynamic simulations of CT and nonadiabatic processes.
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Registered trials
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