相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties
Jorge M. del Campo et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
Fabien Tran
PHYSICS LETTERS A (2012)
Electronic level alignment at a metal-molecule interface from a short-range hybrid functional
Ariel Biller et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Two-Dimensional Scan of the Performance of Generalized Gradient Approximations with Perdew-Burke-Ernzerhof-Like Enhancement Factor
E. Fabiano et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Efficient, long-range correlation from occupied wave functions only
Tim Gould et al.
PHYSICAL REVIEW B (2011)
Positivity constraints and information-theoretical kinetic energy functionals
S. B. Trickey et al.
PHYSICAL REVIEW B (2011)
Density-based mixing parameter for hybrid functionals
Miguel A. L. Marques et al.
PHYSICAL REVIEW B (2011)
Reliability of Hybrid Functionals in Predicting Band Gaps
Manish Jain et al.
PHYSICAL REVIEW LETTERS (2011)
Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids
Xiao Zheng et al.
PHYSICAL REVIEW LETTERS (2011)
Correlation energy functional within the GW-RPA: Exact forms, approximate forms, and challenges
Sohrab Ismail-Beigi
PHYSICAL REVIEW B (2010)
Screened exchange density functional applied to solids
Stewart J. Clark et al.
PHYSICAL REVIEW B (2010)
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
Tamar Stein et al.
PHYSICAL REVIEW LETTERS (2010)
Is size-consistency possible with density functional approximations?
Andreas Savin
CHEMICAL PHYSICS (2009)
Levels of self-consistency in the GW approximation
Adrian Stan et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Ground-state properties of simple elements from GW calculations
Andrey Kutepov et al.
PHYSICAL REVIEW B (2009)
Accurate solid-state band gaps via screened hybrid electronic structure calculations
Edward N. Brothers et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors
Ricardo Gomez-Abal et al.
PHYSICAL REVIEW LETTERS (2008)
Localization and delocalization errors in density functional theory and implications for band-gap prediction
Paula Mori-Sanchez et al.
PHYSICAL REVIEW LETTERS (2008)
Orbital-dependent density functionals: Theory and applications
Stephan Kummel et al.
REVIEWS OF MODERN PHYSICS (2008)
The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals
Thomas M. Henderson et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections
M. Shishkin et al.
PHYSICAL REVIEW LETTERS (2007)
Nonlocal exchange correlation in screened-exchange density functional methods
Byounghak Lee et al.
PHYSICAL REVIEW B (2007)
Why does the B3LYP hybrid functional fail for metals?
Joachim Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Self-consistent GW calculations for semiconductors and insulators
M. Shishkin et al.
PHYSICAL REVIEW B (2007)
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Aliaksandr V. Krukau et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Effect of self-consistency on quasiparticles in solids
Fabien Bruneval et al.
PHYSICAL REVIEW B (2006)
Theory of defect levels and the band gap problem in silicon
Peter A. Schultz
PHYSICAL REVIEW LETTERS (2006)
Quasiparticle self-consistent GW theory
M. van Schilfgaarde et al.
PHYSICAL REVIEW LETTERS (2006)
Screened hybrid density functionals applied to solids -: art. no. 154709
J Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set
J Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Alternative separation of exchange and correlation in density-functional theory
R Armiento et al.
PHYSICAL REVIEW B (2003)
Rietveld refinement for indium nitride in the 105-295 K range
W Paszkowicz et al.
POWDER DIFFRACTION (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Efficient total energy calculations from self-energy models
P Sánchez-Friera et al.
PHYSICAL REVIEW LETTERS (2000)
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
