4.8 Article

The Role of Range-Separated Correlation in Long-Range Corrected Hybrid Functionals

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。
Article Chemistry, Physical

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)

Article Multidisciplinary Sciences

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)

Article Chemistry, Physical

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)

Article Physics, Multidisciplinary

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun et al.

PHYSICAL REVIEW LETTERS (2015)

Article Chemistry, Physical

Perspective: Fifty years of density-functional theory in chemical physics

Axel D. Becke

JOURNAL OF CHEMICAL PHYSICS (2014)

Review Multidisciplinary Sciences

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)

Article Chemistry, Physical

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)

Review Chemistry, Multidisciplinary

Challenges for Density Functional Theory

Aron J. Cohen et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

Perspective on density functional theory

Kieron Burke

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

Roberto Peverati et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)

Review Chemistry, Physical

Tuned Range-Separated Hybrids in Density Functional Theory

Roi Baer et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)

Article Physics, Multidisciplinary

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

Tamar Stein et al.

PHYSICAL REVIEW LETTERS (2010)

Review Chemistry, Physical

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)

Article Chemistry, Multidisciplinary

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)

Review Chemistry, Multidisciplinary

Density functionals with broad applicability in chemistry

Yan Zhao et al.

ACCOUNTS OF CHEMICAL RESEARCH (2008)

Article Chemistry, Physical

Fractional spins and static correlation error in density functional theory

Aron J. Cohen et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Systematic optimization of long-range corrected hybrid density functionals

Jeng-Da Chai et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Editorial Material Multidisciplinary Sciences

Insights into current limitations of density functional theory

Aron J. Cohen et al.

SCIENCE (2008)

Article Chemistry, Physical

Tests of functionals for systems with fractional electron number

Oleg A. Vydrov et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Many-electron self-interaction error in approximate density functionals

Paula Mori-Sanchez et al.

JOURNAL OF CHEMICAL PHYSICS (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

Self-interaction-free exchange-correlation functional for thermochemistry and kinetics

P Mori-Sánchez et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Influence of the long-range exchange effect on dynamic polarizability

H Sekino et al.

MOLECULAR PHYSICS (2005)

Article Chemistry, Physical

Real-space post-Hartree-Fock correlation models

AD Becke

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Assessment and validation of a screened Coulomb hybrid density functional

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Multidisciplinary Sciences

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)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

A long-range-corrected time-dependent density functional theory

Y Tawada et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Physics, Multidisciplinary

Asymptotic behavior of the Kohn-Sham exchange potential -: art. no. 033003

F Della Sala et al.

PHYSICAL REVIEW LETTERS (2002)

Article Chemistry, Physical

New exchange-correlation density functionals: The role of the kinetic-energy density

AD Boese et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

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

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)