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。Performance of various density-functional approximations for cohesive properties of 64 bulk solids
Guo-Xu Zhang et al.
NEW JOURNAL OF PHYSICS (2018)
Performance of the strongly constrained and appropriately normed density functional for solid-state materials
Eric B. Isaacs et al.
PHYSICAL REVIEW MATERIALS (2018)
Assessing the performance of the Tao-Mo semilocal density functional in the projector-augmented-wave method
Subrata Jana et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
HLE17: An Improved Local Exchange-Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies
Pragya Verma et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
Abhirup Patra et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (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)
Comparative study of semilocal density functionals on solids and surfaces
Yuxiang Mo et al.
CHEMICAL PHYSICS LETTERS (2017)
Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces
Yuxiang Mo et al.
PHYSICAL REVIEW B (2017)
Kinetic-energy-density dependent semilocal exchange-correlation functionals
Fabio Della Sala et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)
Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
Fabien Tran et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
Haoyu S. Yu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry
Jianmin Tao et al.
PHYSICAL REVIEW LETTERS (2016)
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
Haowei Peng et al.
PHYSICAL REVIEW X (2016)
Semiclassical atom theory applied to solid-state physics
Lucian A. Constantin et al.
PHYSICAL REVIEW B (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)
Semilocal density functional obeying a strongly tightened bound for exchange
Jianwei Sun et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
Structural, electronic, and optical properties of GaInO3: A hybrid density functional study
V. Wang et al.
JOURNAL OF APPLIED PHYSICS (2014)
mBEEF: An accurate semi-local Bayesian error estimation density functional
Jess Wellendorff et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
Patanachai Janthon et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality
Lucian A. Constantin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals
Patanachai Janthon et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results
Laurids Schimka et al.
PHYSICAL REVIEW B (2013)
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2013)
A new meta-GGA exchange functional based on an improved constraint-based GGA
Jorge M. del Campo et al.
CHEMICAL PHYSICS LETTERS (2012)
Spin-dependent gradient correction for more accurate atomization energies of molecules
Lucian A. Constantin et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
Jianwei Sun et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
A meta-GGA Made Free of the Order of Limits Anomaly
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Semilocal dynamical correlation with increased localization
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2012)
Lattice constants from semilocal density functionals with zero-point phonon correction
Pan Hao et al.
PHYSICAL REVIEW B (2012)
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)
Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional
Jianwei Sun et al.
PHYSICAL REVIEW B (2011)
Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
Jianwei Sun et al.
PHYSICAL REVIEW B (2011)
Van der Waals density functionals applied to solids
Jiri Klimes et al.
PHYSICAL REVIEW B (2011)
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Long-range van der Waals attraction and alkali-metal lattice constants
Jianmin Tao et al.
PHYSICAL REVIEW B (2010)
Generalized gradient approximation bridging the rapidly and slowly varying density regimes: A PBE-like functional for hybrid interfaces
Eduardo Fabiano et al.
PHYSICAL REVIEW B (2010)
Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Exchange-correlation hole of a generalized gradient approximation for solids and surfaces
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2009)
Calculation of the lattice constant of solids with semilocal functionals
Philipp Haas et al.
PHYSICAL REVIEW B (2009)
Assessing the performance of recent density functionals for bulk solids
Gabor I. Csonka et al.
PHYSICAL REVIEW B (2009)
Insight into the performance of GGA functionals for solid-state calculations
Philipp Haas et al.
PHYSICAL REVIEW B (2009)
Strength of Correlation Effects in the Electronic Structure of Iron
J. Sanchez-Barriga et al.
PHYSICAL REVIEW LETTERS (2009)
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2009)
The AM05 density functional applied to solids
Ann E. Mattsson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
One-parameter optimization of a nonempirical meta-generalized-gradient-approximation for the exchange-correlation energy
John P. Perdew et al.
PHYSICAL REVIEW A (2007)
Spectral function of ferromagnetic 3d metals:: A self-consistent LSDA+DMFT approach combined with the one-step model of photoemission
J. Braun et al.
PHYSICAL REVIEW LETTERS (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)
More accurate generalized gradient approximation for solids
Zhigang Wu et al.
PHYSICAL REVIEW B (2006)
Functional designed to include surface effects in self-consistent density functional theory
R Armiento et al.
PHYSICAL REVIEW B (2005)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Quenching of majority-channel quasiparticle excitations in cobalt
S Monastra et al.
PHYSICAL REVIEW LETTERS (2002)
Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model
AB Alchagirov et al.
PHYSICAL REVIEW B (2001)
分享论文
