4.6 Article

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

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Improved hybrid functional for solids: The HSEsol functional

Laurids Schimka et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Materials Science, Multidisciplinary

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

Markus Betzinger et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Density-based mixing parameter for hybrid functionals

Miguel A. L. Marques et al.

PHYSICAL REVIEW B (2011)

Article Computer Science, Interdisciplinary Applications

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

Ivan Duchemin et al.

COMPUTER PHYSICS COMMUNICATIONS (2010)

Article Chemistry, Physical

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

Tomomi Shimazaki et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Undoped n-Type Cu2O: Fact or Fiction?

David O. Scanlon et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

Editorial Material Materials Science, Multidisciplinary

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

Bartolomeo Civalleri et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

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

Markus Betzinger et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

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

Judith Harl et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Screened exchange density functional applied to solids

Stewart J. Clark et al.

PHYSICAL REVIEW B (2010)

Article Computer Science, Interdisciplinary Applications

Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method

Christoph Friedrich et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Article Chemistry, Physical

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

David O. Scanlon et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

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

Tomomi Shimazaki et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Physics, Condensed Matter

Ab-initio theory of semiconductor band structures: New developments and progress

F. Bechstedt et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2009)

Article Materials Science, Multidisciplinary

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

Joachim Paier et al.

PHYSICAL REVIEW B (2009)

Correction Materials Science, Multidisciplinary

Calculation of the lattice constant of solids with semilocal functionals (vol 79, 085104, 2009)

Philipp Haas et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

Calculation of the lattice constant of solids with semilocal functionals

Philipp Haas et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

Anisotropy and magnetism in the LSDA plus U method

Erik R. Ylvisaker et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

Hybrid density functional calculations of the band gap of GaxIn1-xN

Xifan Wu et al.

PHYSICAL REVIEW B (2009)

Article Physics, Multidisciplinary

Insulating Ground States of Transition-Metal Monoxides from Exact Exchange

E. Engel et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment

David O. Scanlon et al.

PHYSICAL REVIEW LETTERS (2009)

Correction Physics, Multidisciplinary

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces (vol 100, art no 136406, 2008)

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

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

Fabien Tran et al.

PHYSICAL REVIEW LETTERS (2009)

Article Chemistry, Physical

Band structure calculations based on screened Fock exchange method

Tomomi Shimazaki et al.

CHEMICAL PHYSICS LETTERS (2008)

Article Chemistry, Physical

Generalized gradient approximation model exchange holes for range-separated hybrids

Thomas M. Henderson et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Ab initio molecular dynamics using hybrid density functionals

Manuel Guidon et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Physics, Condensed Matter

Hybrid functionals applied to extended systems

M. Marsman et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2008)

Article Materials Science, Multidisciplinary

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

James Spencer et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

On-site interband excitations in resonant inelastic x-ray scattering from Cu2O

J. P. Hu et al.

PHYSICAL REVIEW B (2008)

Editorial Material Physics, Multidisciplinary

Perdew et al. Reply

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2008)

Editorial Material Physics, Multidisciplinary

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

Ann E. Mattsson et al.

PHYSICAL REVIEW LETTERS (2008)

Article Physics, Multidisciplinary

Restoring the density-gradient expansion for exchange in solids and surfaces

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2008)

Review Physics, Multidisciplinary

Orbital-dependent density functionals: Theory and applications

Stephan Kummel et al.

REVIEWS OF MODERN PHYSICS (2008)

Article Materials Science, Multidisciplinary

Nonlocal exchange correlation in screened-exchange density functional methods

Byounghak Lee et al.

PHYSICAL REVIEW B (2007)

Article Chemistry, Physical

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations

Axel D. Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Physics, Condensed Matter

Band gap calculations with Becke-Johnson exchange potential

Fabien Tran et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2007)

Article Materials Science, Multidisciplinary

General treatment of the singularities in Hartree-Fock and exact-exchange Kohn-Sham methods for solids

Pierre Carrier et al.

PHYSICAL REVIEW B (2007)

Article Materials Science, Multidisciplinary

Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional

Fabien Tran et al.

PHYSICAL REVIEW B (2007)

Article Physics, Multidisciplinary

Exchange and correlation effects in electronic excitations of Cu2O

Fabien Bruneval et al.

PHYSICAL REVIEW LETTERS (2006)

Correction Chemistry, Physical

Screened hybrid density functionals applied to solids (vol 124, pg 154709 2006)

J. Paier et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Influence of the exchange screening parameter on the performance of screened hybrid functionals

Aliaksandr V. Krukau et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Physics, Multidisciplinary

Spherical harmonic expansion of short-range screened Coulomb interactions

Janos G. Angyan et al.

JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL (2006)

Correction Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003)

Jochen Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Screened hybrid density functionals applied to solids -: art. no. 154709

J Paier et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Physics, Condensed Matter

Exact exchange for correlated electrons

P Novák et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)

Article Chemistry, Physical

Accurate and efficient method for the treatment of exchange in a plane-wave basis

A Sorouri et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Materials Science, Multidisciplinary

Coexistence of ionic and metallic bonding in noble-metal oxides

A Filippetti et al.

PHYSICAL REVIEW B (2005)

Article Materials Science, Multidisciplinary

Density functional theory study of MnO by a hybrid functional approach

C Franchini et al.

PHYSICAL REVIEW B (2005)

Article Chemistry, Physical

Assessment and validation of a screened Coulomb hybrid density functional

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Materials Science, Multidisciplinary

Charge distribution and chemical bonding in Cu2O -: art. no. 075102

R Laskowski et al.

PHYSICAL REVIEW B (2003)

Article Physics, Multidisciplinary

Hybrid density-functional theory and the insulating gap of UO2 -: art. no. 266402

KN Kudin et al.

PHYSICAL REVIEW LETTERS (2002)

Article Materials Science, Multidisciplinary

Effect of Fock exchange on the electronic structure and magnetic coupling in NiO

IDR Moreira et al.

PHYSICAL REVIEW B (2002)

Article Materials Science, Multidisciplinary

Efficient linearization of the augmented plane-wave method -: art. no. 195134

GKH Madsen et al.

PHYSICAL REVIEW B (2001)

Review Chemistry, Physical

Spectroscopic nuclear quadrupole moments

P Pyykkö

MOLECULAR PHYSICS (2001)

Article Chemistry, Physical

A long-range correction scheme for generalized-gradient-approximation exchange functionals

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Physics, Applied

Computational band-structure engineering of III-V semiconductor alloys

CB Geller et al.

APPLIED PHYSICS LETTERS (2001)

Article Chemistry, Physical

On the prediction of band gaps from hybrid functional theory

J Muscat et al.

CHEMICAL PHYSICS LETTERS (2001)

Article Materials Science, Multidisciplinary

Antiferromagnetic band structure of La2CuO4:: Becke-3-Lee-Yang-Parr calculations -: art. no. 144510

JK Perry et al.

PHYSICAL REVIEW B (2001)

Article Materials Science, Multidisciplinary

Effect of exchange and correlation on bulk properties of MgO, NiO, and CoO

T Bredow et al.

PHYSICAL REVIEW B (2000)

Article Physics, Condensed Matter

An alternative way of linearizing the augmented plane-wave method

E Sjostedt et al.

SOLID STATE COMMUNICATIONS (2000)