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。Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization
Henryk Laqua et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS
Diptarka Hait et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
Diptarka Hait et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
Diptarka Hait et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Regularized Orbital-Optimized Second-Order Moller-Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
Joonho Lee et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number
Diptarka Flait et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (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)
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
Ying Wang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Density Functional Model for Nondynamic and Strong Correlation
Jing Kong et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
Kerwin Hui et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Density functional theory: Its origins, rise to prominence, and future
R. O. Jones
REVIEWS OF MODERN PHYSICS (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
Ions in solution: Density corrected density functional theory (DC-DFT)
Min-Cheol Kim et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Perspective: Fifty years of density-functional theory in chemical physics
Axel D. Becke
JOURNAL OF CHEMICAL PHYSICS (2014)
omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
Narbe Mardirossian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
Jianwei Sun et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Regularized orbital-optimized second-order perturbation theory
David Stueck et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
A density functional for strong correlation in atoms
Erin R. Johnson
JOURNAL OF CHEMICAL PHYSICS (2013)
Density functionals for static, dynamical, and strong correlation
Axel D. Becke
JOURNAL OF CHEMICAL PHYSICS (2013)
Understanding and Reducing Errors in Density Functional Calculations
Min-Cheol Kim et al.
PHYSICAL REVIEW LETTERS (2013)
Dispersion, static correlation, and delocalisation errors in density functional theory: An electrostatic theorem perspective
Austin D. Dwyer et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics
Frank Neese et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Violations of N-representability from spin-unrestricted orbitals in Moller-Plesset perturbation theory and related double-hybrid density functional theory
Westin Kurlancheek et al.
MOLECULAR PHYSICS (2009)
Fractional spins and static correlation error in density functional theory
Aron J. Cohen et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Fractional charge perspective on the band gap in density-functional theory
Aron J. Cohen et al.
PHYSICAL REVIEW B (2008)
Localization and delocalization errors in density functional theory and implications for band-gap prediction
Paula Mori-Sanchez et al.
PHYSICAL REVIEW LETTERS (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-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Modeling the adiabatic connection in H2
Michael J. G. Peach et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules
Rohini C. Lochan et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Tests of functionals for systems with fractional electron number
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (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)
Self-interaction error of local density functionals for alkali-halide dissociation
AD Dutoi et al.
CHEMICAL PHYSICS LETTERS (2006)
Binding energy curves from nonempirical density functionals. I. Covalent bonds in closed-shell and radical molecules
A Ruzsinszky et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
Describing static correlation in bond dissociation by Kohn-Sham density functional theory
M Fuchs et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The impact of the self-interaction error on the density functional theory description of dissociating radical cations:: Ionic and covalent dissociation limits
J Gräfenstein 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)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
A Dreuw et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Polarization consistent basis sets. III. The importance of diffuse functions
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2002)
Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2002)
Polarization consistent basis sets: Principles
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2001)
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
PJ Wilson et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Benchmark variational coupled cluster doubles results
T Van Voorhis et al.
JOURNAL OF CHEMICAL PHYSICS (2000)