Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) †
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December 2008 |
A long-range-corrected time-dependent density functional theory
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May 2004 |
Asymptotic correction of the exchange–correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations
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July 2004 |
Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory
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June 2005 |
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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August 1980 |
Communication: Can excitation energies be obtained from orbital energies in a correlated orbital theory?
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October 2018 |
GW method and Bethe-Salpeter equation for calculating electronic excitations: GW method and Bethe-Salpeter equation
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May 2016 |
Charge transfer processes in biological systems
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January 1959 |
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory
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December 2003 |
Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations
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December 2018 |
Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient
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February 2012 |
Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory
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May 2000 |
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
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March 2009 |
Vapor-phase electron donor-acceptor complexes of tetracyanoethylene and of sulfur dioxide
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July 1972 |
Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation
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September 2013 |
TD-DFT benchmarks: A review
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April 2013 |
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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July 2004 |
Linear-response time-dependent density-functional theory with pairing fields
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May 2014 |
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
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October 2011 |
Insights into Current Limitations of Density Functional Theory
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August 2008 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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November 2005 |
Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions
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August 2009 |
Challenges for Density Functional Theory
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December 2011 |
A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@I h –C 80 fullerene coupled with metal-free and zinc-phthalocyanine
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January 2018 |
Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited
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June 2015 |
Simple Models for Difficult Electronic Excitations
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February 2018 |
Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation
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December 2013 |
Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met
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May 2017 |
Fractional charge perspective on the band gap in density-functional theory
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March 2008 |
Charge transfer in time-dependent density functional theory
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September 2017 |
Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems
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March 2017 |
Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C 60 Model Complex
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June 2011 |
Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation
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May 2014 |
Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory
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May 2008 |
DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C 60 Molecular Triad
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March 2009 |
Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers: A Molecular Picture
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November 2004 |
Electron transfer from anthracenes. Comparison of photoionization, charge-transfer excitation and electrochemical oxidation
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November 1984 |
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
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August 2003 |
Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations
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September 2017 |
Charge transfer excited state energies by perturbative delta self consistent field method
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August 2012 |
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
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December 2012 |
Time-Dependent Density Functional Theory
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June 2004 |
Single-Reference ab initio Methods for the Calculation of Excited States of Large Molecules
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January 2006 |
Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory
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May 2008 |
Charge-Transfer and Energy-Transfer Processes in ?-Conjugated Oligomers and Polymers: A Molecular Picture
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February 2005 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |
Fractional charge perspective on the band-gap in density-functional theory
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January 2007 |
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
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January 2011 |
Charge-Transfer in Time-Dependent Density Functional Theory
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text
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January 2017 |
Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations
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text
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January 2018 |
Undoing static correlation: Long-range charge transfer in time-dependent density functional theory
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January 2005 |