Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set

Improved hybrid functional for solids: The HSEsol functional

(2011) Laurids Schimka et al.   JOURNAL OF CHEMICAL PHYSICS

Local exact exchange potentials within the all-electron FLAPW method and a comparison with pseudopotential results

(2011) Markus Betzinger et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques et al.   PHYSICAL REVIEW B

A scalable and accurate algorithm for the computation of Hartree–Fock exchange

(2010) Ivan Duchemin et al.   COMPUTER PHYSICS COMMUNICATIONS

Energy band structure calculations based on screened Hartree–Fock exchange method: Si, AlP, AlAs, GaP, and GaAs

(2010) Tomomi Shimazaki et al.   JOURNAL OF CHEMICAL PHYSICS

Undoped n-Type Cu2O: Fact or Fiction?

(2010) David O. Scanlon et al.   Journal of Physical Chemistry Letters

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

(2010) Joachim Paier et al.   PHYSICAL REVIEW B

Comment on “Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets”

(2010) Bartolomeo Civalleri et al.   PHYSICAL REVIEW B

Hybrid functionals within the all-electron FLAPW method: Implementation and applications of PBE0

(2010) Markus Betzinger et al.   PHYSICAL REVIEW B

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids

(2010) Judith Harl et al.   PHYSICAL REVIEW B

Screened exchange density functional applied to solids

(2010) Stewart J. Clark et al.   PHYSICAL REVIEW B

Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U

(2009) David O. Scanlon et al.   JOURNAL OF CHEMICAL PHYSICS

First principles band structure calculations based on self-consistent screened Hartree–Fock exchange potential

(2009) Tomomi Shimazaki et al.   JOURNAL OF CHEMICAL PHYSICS

Ab-initiotheory of semiconductor band structures: New developments and progress

(2009) F. Bechstedt et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory

(2009) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

Erratum: Calculation of the lattice constant of solids with semilocal functionals [Phys. Rev. B79, 085104 (2009)]

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Hybrid functional for correlated electrons in the projector augmented-wave formalism: Study of multiple minima for actinide oxides

(2009) F. Jollet et al.   PHYSICAL REVIEW B

Anisotropy and magnetism in theLSDA+Umethod

(2009) Erik R. Ylvisaker et al.   PHYSICAL REVIEW B

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

(2009) Peter Broqvist et al.   PHYSICAL REVIEW B

Hybrid density functional calculations of the band gap ofGaxIn1−xN

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

Insulating Ground States of Transition-Metal Monoxides from Exact Exchange

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

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

(2009) David O. Scanlon et al.   PHYSICAL REVIEW LETTERS

Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functions

(2008) Yoshinobu Akinaga et al.   CHEMICAL PHYSICS LETTERS

Band structure calculations based on screened Fock exchange method

(2008) Tomomi Shimazaki et al.   CHEMICAL PHYSICS LETTERS

Efficient calculation of the Coulomb matrix and its expansion around within the FLAPW method

(2008) Christoph Friedrich et al.   COMPUTER PHYSICS COMMUNICATIONS

Generalized gradient approximation model exchange holes for range-separated hybrids

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

Ab initio molecular dynamics using hybrid density functionals

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

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential

(2008) James Spencer et al.   PHYSICAL REVIEW B

On-site interband excitations in resonant inelastic x-ray scattering fromCu2O

(2008) J. P. Hu et al.   PHYSICAL REVIEW B

Perdewet al.Reply:

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

Comment on “Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces”

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

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

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

Orbital-dependent density functionals: Theory and applications

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