Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies

Excitons in Organics Using Time-Dependent Density Functional Theory: PPV, Pentacene, and Picene

(2015) S. Sharma et al.   Journal of Chemical Theory and Computation

Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional Theory

(2015) Toni M. Maier et al.   Journal of Chemical Theory and Computation

Efficient Self-Consistent Implementation of Local Hybrid Functionals

(2015) Hilke Bahmann et al.   Journal of Chemical Theory and Computation

Local-hybrid functional based on the correlation length

(2014) Erin R. Johnson   JOURNAL OF CHEMICAL PHYSICS

A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

(2014) Tobias Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Towards improved local hybrid functionals by calibration of exchange-energy densities

(2014) Alexei V. Arbuznikov et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies

(2014) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation

(2014) Tobias Schmidt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TD-DFT benchmarks: A review

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

Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space

(2013) Róbert Izsák et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

(2013) Daoling Peng et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Andreas Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory

(2013) Frederico A. Lima et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter

(2012) Yutaka Imamura et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

(2012) Miho Isegawa et al.   JOURNAL OF CHEMICAL PHYSICS

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

Importance of the correlation contribution for local hybrid functionals: Range separation and self-interaction corrections

(2012) Alexei V. Arbuznikov et al.   JOURNAL OF CHEMICAL PHYSICS

Harnessing the meta-generalized gradient approximation for time-dependent density functional theory

(2012) Jefferson E. Bates et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption

(2012) K. Lopata et al.   Journal of Chemical Theory and Computation

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

(2012) Michael J. G. Peach et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improved Electronic Excitation Energies from Shape-Corrected Semilocal Kohn-Sham Potentials

(2012) Alex P. Gaiduk et al.   PHYSICAL REVIEW LETTERS

Exact decoupling of the relativistic Fock operator

(2012) Daoling Peng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functionals

(2011) Yutaka Imamura et al.   CHEMICAL PHYSICS LETTERS

The performance and relationship among range-separated schemes for density functional theory

(2011) Kiet A. Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional

(2011) Yutaka Imamura 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

Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests

(2011) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory

(2011) S. Sharma et al.   PHYSICAL REVIEW LETTERS

Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations

(2010) Norman Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

(2010) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

Time-dependent density functional theory calculations of the spectroscopy of core electrons

(2010) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Becke’s B05 Model

(2010) Martin Kaupp et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

(2009) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TDDFT diagnostic testing and functional assessment for triazene chromophores

(2009) Michael J. G. Peach et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the exact treatment of time-dependent self-interaction correction

(2008) J. Messud et al.   ANNALS OF PHYSICS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

What can we learn from the adiabatic connection formalism about local hybrid functionals?

(2008) Alexei V. Arbuznikov et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid functionals with local range separation

(2008) Aliaksandr V. Krukau 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

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction

(2008) John P. Perdew et al.   PHYSICAL REVIEW A

Exact-exchange energy density in the gauge of a semilocal density-functional approximation

(2008) Jianmin Tao et al.   PHYSICAL REVIEW A