ArticleThe journal of physical chemistry letters2016
Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.
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 17 papers.
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Who cites it
17 citing papers in PubMed.
- Structure of Multi-State Correlation in Electronic Systems.Journal of chemical theory and computation · 2024Article
- State-Specific Configuration Interaction for Excited States.Journal of chemical theory and computation · 2023Article
- 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
- Resolving Chemical Dynamics in Biological Energy Conversion: Long-Range Proton-Coupled Electron Transfer in Respiratory Complex I.Accounts of chemical research · 2021Article
- Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory.The journal of physical chemistry. B · 2021Article
- Block-Localized Excitation for Excimer Complex and Diabatic Coupling.Journal of chemical theory and computation · 2021Article
- Dynamical and allosteric regulation of photoprotection in light harvesting complex II.Science China. Chemistry · 2020Article
- Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra.The journal of physical chemistry. B · 2020Article
- Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism ofFrontiers in chemistry · 2018Article
- Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.The journal of physical chemistry letters · 2017Article
- Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.Journal of chemical theory and computation · 2017Article
- Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.The journal of physical chemistry letters · 2016Article
- Multistate Density Functional Theory: Theory, Methods, and Applications.Wiley interdisciplinary reviews. Computational molecular scienceArticle
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Authors and funding
5 authors.
Funding
Abstract
Multistate density functional theory (MSDFT) is presented to estimate the effective transfer integral associated with electron and hole transfer reactions. In this approach, the charge-localized diabatic states are defined by block localization of Kohn-Sham orbitals, which constrain the electron density for each diabatic state in orbital space. This differs from the procedure used in constrained density functional theory that partitions the density within specific spatial regions. For a series of model systems, the computed transfer integrals are consistent with experimental data and show the expected exponential attenuation with the donor-acceptor separation. The present method can be used to model charge transfer reactions including processes involving coupled electron and proton transfer.
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