Charge transfer excitation energies from ground state density functional theory calculations

Simple Models for Difficult Electronic Excitations

(2018) Giuseppe M. J. Barca et al.   Journal of Chemical Theory and Computation

A DFT analysis of the ground and excited states electronic structure of Sc3N@Ih-C80 fullerene coupled with metal-free and Zinc-phthalocyanine

(2018) Fatemeh Amerikheirabadi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Communication: Can excitation energies be obtained from orbital energies in a correlated orbital theory?

(2018) Roberto Luiz Andrade Haiduke et al.   JOURNAL OF CHEMICAL PHYSICS

Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations

(2018) Yuncai Mei et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems

(2017) Yang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Charge transfer in time-dependent density functional theory

(2017) Neepa T Maitra   JOURNAL OF PHYSICS-CONDENSED MATTER

Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met

(2017) Stephan Kümmel   Advanced Energy Materials

Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations

(2017) Chen Li et al.   National Science Review

GW method and Bethe-Salpeter equation for calculating electronic excitations

(2016) Xia Leng et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited

(2015) Barry Moore et al.   Journal of Chemical Theory and Computation

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation

(2014) Helen van Aggelen et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-response time-dependent density-functional theory with pairing fields

(2014) Degao Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces

(2013) Alexey V. Akimov et al.   CHEMICAL REVIEWS

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation

(2013) Yang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation

(2013) Helen van Aggelen et al.   PHYSICAL REVIEW A

Charge transfer excited state energies by perturbative delta self consistent field method

(2012) Tunna Baruah et al.   JOURNAL OF CHEMICAL PHYSICS

Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient

(2012) Monika Srebro et al.   Journal of Physical Chemistry Letters

Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

(2011) X. Blase et al.   APPLIED PHYSICS LETTERS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex

(2011) Takuya Minami et al.   Journal of Physical Chemistry Letters

Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

(2009) Jochen Autschbach   CHEMPHYSCHEM

DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60Molecular Triad

(2009) Tunna Baruah et al.   Journal of Chemical Theory and Computation

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory

(2008) Adrian W. Lange et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE