Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats

Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum Models

(2013) Shaohui Zheng et al.   Journal of Chemical Theory and Computation

Self-interaction correction in a real-time Kohn-Sham scheme: Access to difficult excitations in time-dependent density functional theory

(2012) D. Hofmann et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone

(2012) Barry Moore et al.   Journal of Chemical Theory and Computation

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Using complex degrees of freedom in the Kohn-Sham self-interaction correction

(2012) D. Hofmann et al.   PHYSICAL REVIEW A

Integer particle preference during charge transfer in Kohn-Sham theory

(2012) D. Hofmann et al.   PHYSICAL REVIEW B

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Kohn-Sham Self-Interaction Correction in Real Time

(2012) D. Hofmann et al.   PHYSICAL REVIEW LETTERS

Adiabatic approximation within time-dependent density functional theory using inversion of the ground-state spin-density Kohn–Sham formalism

(2011) Ingo Dreissigacker et al.   CHEMICAL PHYSICS

Communication: Tailoring the optical gap in light-harvesting molecules

(2011) A. Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

(2011) Thomas Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution

(2011) Natalia Kuritz et al.   Journal of Chemical Theory and Computation

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

(2011) Gjergji Sini et al.   Journal of Chemical Theory and Computation

Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics

(2011) Eric B. Isaacs et al.   Journal of Physical Chemistry Letters

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Orbital Density Reconstruction for Molecules

(2011) M. Dauth et al.   PHYSICAL REVIEW LETTERS

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

(2010) Tamar Stein et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors [Phys. Rev. B79, 201205 (2009)]

(2010) T. Körzdörfer et al.   PHYSICAL REVIEW B

Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals

(2010) T. Körzdörfer et al.   PHYSICAL REVIEW B

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

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

(2009) Jochen Autschbach   CHEMPHYSCHEM

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional

(2009) A. Karolewski 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

When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors

(2009) T. Körzdörfer et al.   PHYSICAL REVIEW B

Insulating Ground States of Transition-Metal Monoxides from Exact Exchange

(2009) E. Engel et al.   PHYSICAL REVIEW LETTERS

Self-interaction correction and the optimized effective potential

(2008) T. Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized gradient approximation model exchange holes for range-separated hybrids

(2008) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid functionals with local range separation

(2008) Aliaksandr V. Krukau et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory

(2008) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation†

(2008) Ester Livshits et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional

(2008) R. Armiento et al.   PHYSICAL REVIEW B

Electrical Response of Molecular Systems: The Power of Self-Interaction Corrected Kohn-Sham Theory

(2008) T. Körzdörfer et al.   PHYSICAL REVIEW LETTERS

Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory

(2008) M. Thiele et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS