Screened hybrid density functionals for solid-state chemistry and physics

Generalized-gradient exchange-correlation hole obtained from a correlation factor ansatz

(2008) Hilke Bahmann et al.   JOURNAL OF CHEMICAL PHYSICS

Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree–Fock-type exchange introduce excitonic effects?

(2008) Artur F. Izmaylov 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

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

Parameterized local hybrid functionals from density-matrix similarity metrics

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

Hybrid functionals with local range separation

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

Electronic structure of copper phthalocyanine: A comparative density functional theory study

(2008) Noa Marom et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate solid-state band gaps via screened hybrid electronic structure calculations

(2008) Edward N. Brothers et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of a Middle-Range Hybrid Functional

(2008) Thomas M. Henderson et al.   Journal of Chemical Theory and Computation

Half-Metallicity in Edge-Modified Zigzag Graphene Nanoribbons

(2008) Er-jun Kan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations

(2008) Patrick Rinke et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

(2008) Carlos A. Jiménez-Hoyos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Resolution of the identity atomic orbital Laplace transformed second order Møller–Plesset theory for nonconducting periodic systems

(2008) Artur F. Izmaylov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2008) Jianmin Tao et al.   PHYSICAL REVIEW A

Electronic surface error in the Si interstitial formation energy

(2008) Ann E. Mattsson et al.   PHYSICAL REVIEW B

Half-metallic graphene nanodots: A comprehensive first-principles theoretical study

(2008) Oded Hod et al.   PHYSICAL REVIEW 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

Orbital-dependent density functionals: Theory and applications

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

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation