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。Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW B (2011)
Density-based mixing parameter for hybrid functionals
Miguel A. L. Marques et al.
PHYSICAL REVIEW B (2011)
Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids
Xiao Zheng et al.
PHYSICAL REVIEW LETTERS (2011)
Density functional theory and the band gap problem
John P. Perdew
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory
T. Gal et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Universal correction for the Becke-Johnson exchange potential
E. Rasanen et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Toward an All-Around Semilocal Potential for Electronic Exchange
Micael J. T. Oliveira et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Accurate defect levels obtained from the HSE06 range-separated hybrid functional
Peter Deak et al.
PHYSICAL REVIEW B (2010)
Kohn-Sham potential with discontinuity for band gap materials
M. Kuisma 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)
Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory
N. N. Lathiotakis et al.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2010)
An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory
Andreas Dreuw et al.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2010)
How to tell when a model Kohn-Sham potential is not a functional derivative
Alex P. Gaiduk et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Reconstruction of Density Functionals from Kohn-Sham Potentials by Integration along Density Scaling Paths
Alex P. Gaiduk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
Fabien Tran et al.
PHYSICAL REVIEW LETTERS (2009)
Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems
N. Helbig et al.
PHYSICAL REVIEW A (2009)
Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine
Micael J. T. Oliveira et al.
COMPUTER PHYSICS COMMUNICATIONS (2008)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)
Jong-Won Song et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Discontinuity of the chemical potential in reduced-density-matrix-functional theory
N. Helbig et al.
EPL (2007)
Explicit density-functional exchange potential with correct asymptotic behavior
Naoto Umezawa
PHYSICAL REVIEW A (2006)
Density functionals from many-body perturbation theory:: The band gap for semiconductors and insulators
M Grüning et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
octopus: a tool for the application of time-dependent density functional theory
Alberto Castro et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)
Quantum many-body dynamics in a Lagrangian frame: II. Geometric formulation of time-dependent density functional theory
IV Tokatly
PHYSICAL REVIEW B (2005)
Long-range-short-range separation of the electron-electron interaction in density-functional theory
J Toulouse et al.
PHYSICAL REVIEW A (2004)
The importance of the asymptotic exchange-correlation potential in density functional theory
DJ Tozer et al.
MOLECULAR PHYSICS (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Eigenvalues, integer discontinuities and NMR shielding constants in Kohn-Sham theory
MJ Allen et al.
MOLECULAR PHYSICS (2002)
Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
ME Casida et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
