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。Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark
Andrea Kreppel et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Describing strong correlation with fractional-spin correction in density functional theory
Neil Qiang Su et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)
Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach
Lindsey N. Anderson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Perspective: Fifty years of density-functional theory in chemical physics
Axel D. Becke
JOURNAL OF CHEMICAL PHYSICS (2014)
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Roberto Peverati et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional
Igor Ying Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Challenges for Density Functional Theory
Aron J. Cohen et al.
CHEMICAL REVIEWS (2012)
Perspective on density functional theory
Kieron Burke
JOURNAL OF CHEMICAL PHYSICS (2012)
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Tuned Range-Separated Hybrids in Density Functional Theory
Roi Baer et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
Tamar Stein et al.
PHYSICAL REVIEW LETTERS (2010)
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
Tamar Stein et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
Jingjing Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
Tamar Stein et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Density functionals with broad applicability in chemistry
Yan Zhao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Fractional spins and static correlation error in density functional theory
Aron J. Cohen et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Tests of functionals for systems with fractional electron number
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Many-electron self-interaction error in approximate density functionals
Paula Mori-Sanchez et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao 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)
Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003)
Jochen Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Self-interaction-free exchange-correlation functional for thermochemistry and kinetics
P Mori-Sánchez et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Influence of the long-range exchange effect on dynamic polarizability
H Sekino et al.
MOLECULAR PHYSICS (2005)
Real-space post-Hartree-Fock correlation models
AD Becke
JOURNAL OF CHEMICAL PHYSICS (2005)
A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers
E Goll et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Assessment and validation of a screened Coulomb hybrid density functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
X Xu et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (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)
A long-range-corrected time-dependent density functional theory
Y Tawada et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Asymptotic behavior of the Kohn-Sham exchange potential -: art. no. 033003
F Della Sala et al.
PHYSICAL REVIEW LETTERS (2002)
New exchange-correlation density functionals: The role of the kinetic-energy density
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A long-range correction scheme for generalized-gradient-approximation exchange functionals
H Iikura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)