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。Surface Chemistry of Oxygen on Aluminum-Performance of the Density Functionals: PBE, PBE0, M06, and M06-L
Claudio M. Lousada et al.
JOURNAL OF COMPUTATIONAL 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)
Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules
Antonio C. Cancio et al.
JOURNAL OF CHEMICAL PHYSICS (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)
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)
Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks
Kun Yao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Development of an exchange-correlation functional with uncertainty quantification capabilities for density functional theory
Manuel Aldegunde et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2016)
Challenging the Lieb-Oxford bound in a systematic way
Michael Seidl et al.
MOLECULAR PHYSICS (2016)
Semilocal density functional theory with correct surface asymptotics
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2016)
Semiclassical atom theory applied to solid-state physics
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2016)
Energetics of MnO2 polymorphs in density functional theory
Daniil A. Kitchaev et al.
PHYSICAL REVIEW B (2016)
Kinetic and Exchange Energy Densities near the Nucleus
Lucian A. Constantin et al.
COMPUTATION (2016)
Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals
Szymon Smiga et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob's ladder
Piotr de Silva et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Design of exchange-correlation functionals through the correlation factor approach
Jana Pavlikova Precechtelova et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
Javier Carmona-Espindola et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors
Jonathan M. Skelton et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error
Piotr de Silva et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Understanding the Boron-Nitrogen Interaction and Its Possible Implications in Drug Design
Hao Dong et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
The Birmingham parallel genetic algorithm and its application to the direct DFT global optimisation of IrN (N=10-20) clusters
Jack B. A. Davis et al.
NANOSCALE (2015)
Improved Lieb-Oxford exchange-correlation inequality with a gradient correction
Mathieu Lewin et al.
PHYSICAL REVIEW A (2015)
Heats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies
Mohnish Pandey et al.
PHYSICAL REVIEW B (2015)
Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2015)
Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsacker behavior and applications to density functionals
Fabio Della Sala et al.
PHYSICAL REVIEW B (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)
Density functional theory: Its origins, rise to prominence, and future
R. O. Jones
REVIEWS OF MODERN PHYSICS (2015)
Global Hybrids from the Semiclassical Atom Theory Satisfying the Local Density Linear Response
Eduardo Fabiano et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Gedanken densities and exact constraints in density functional theory
John P. Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Communication: A non-empirical correlation factor model for the exchange-correlation energy
Jana Precechtelova et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Atomic shell structure from the Single-Exponential Decay Detector
Piotr de Silva et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Communication: Testing and using the Lewin-Lieb bounds in density functional theory
David V. Feinblum et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory
F. G. Eich et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
mBEEF: An accurate semi-local Bayesian error estimation density functional
Jess Wellendorff 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)
Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory
Savio Laricchia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap
Piotr de Silva et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Range-Separated meta-GGA Functional Designed for Noncovalent Interactions
Marcin Modrzejewski et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Wave Function and Density Functional Theory Studies of Dihydrogen Complexes
E. Fabiano et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Generalized Gradient Approximation Correlation Energy Functionals Based on the Uniform Electron Gas with Gap Model
Eduardo Fabiano et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
Assessing the performance of commonly used DFT functionals in studying the chemistry of frustrated Lewis pairs
Fang Huang et al.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2014)
One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation
Tobias Schmidt et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Exchange-correlation functionals from the strong interaction limit of DFT: applications to model chemical systems
Francesc Malet et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Density functional theory in the solid state
Philip J. Hasnip et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (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)
New organic dyes based on a dibenzofulvene bridge for highly efficient dye-sensitized solar cells
Agostina Lina Capodilupo et al.
JOURNAL OF MATERIALS CHEMISTRY A (2014)
Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
E. Fabiano et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form (vol 113, pg 673, 2013)
E. Fabiano et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
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)
Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals
F. Zahariev et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
Pan Hao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
You-Sheng Lin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Density Scaling of Noninteracting Kinetic Energy Functionals
Alex Borgoo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms
Benjamin G. Janesko et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality
Lucian A. Constantin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions
Martin Walker et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Relevance of coordinate and particle-number scaling in density-functional theory
Eduardo Fabiano et al.
PHYSICAL REVIEW A (2013)
Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2013)
Ice phases under ambient and high pressure: Insights from density functional theory
Yuan Fang et al.
PHYSICAL REVIEW B (2013)
Optical spectra of solids obtained by time-dependent density functional theory with the jellium-with-gap-model exchange-correlation kernel
Paolo E. Trevisanutto et al.
PHYSICAL REVIEW B (2013)
Derivative Discontinuity in the Strong-Interaction Limit of Density-Functional Theory
Andre Mirtschink et al.
PHYSICAL REVIEW LETTERS (2013)
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2013)
Understanding and Reducing Errors in Density Functional Calculations
Min-Cheol Kim et al.
PHYSICAL REVIEW LETTERS (2013)
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
R. Armiento 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)
Challenges for Density Functional Theory
Aron J. Cohen et al.
CHEMICAL REVIEWS (2012)
Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function
Piotr de Silva et al.
CHEMPHYSCHEM (2012)
Laplacian-based models for the exchange energy
A. C. Cancio et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
Marcin Modrzejewski et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Spin-dependent gradient correction for more accurate atomization energies of molecules
Lucian A. Constantin et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Improved constraint satisfaction in a simple generalized gradient approximation exchange functional
Alberto Vela et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Effective homogeneity of the exchange-correlation and non-interacting kinetic energy functionals under density scaling
Alex Borgoo et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment
Robin Haunschild et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
Roberto Peverati 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)
Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections
You-Sheng Lin et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties
Jorge M. del Campo et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Perspective on density functional theory
Kieron Burke
JOURNAL OF CHEMICAL PHYSICS (2012)
Energy Densities in the Strong-Interaction Limit of Density Functional Theory
Andre Mirtschink et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
A meta-GGA Made Free of the Order of Limits Anomaly
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
Roberto Peverati et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Negative Electron Affinities from DFT: Influence of Asymptotic Exchange-Correlation Potential and Effective Homogeneity under Density Scaling
Alex Borgoo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (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)
Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L
Sijie Luo et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Reference electronic structure calculations in one dimension
Lucas O. Wagner et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Theoretical study of triatomic silver (Ag3) and its ions with coupled-cluster methods and correlation-consistent basis sets
Ming-Ju Huang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
An improved and broadly accurate local approximation to the exchange-correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
Roberto Peverati et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Violation of a local form of the Lieb-Oxford bound
J. G. Vilhena et al.
PHYSICAL REVIEW A (2012)
Semilocal dynamical correlation with increased localization
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2012)
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
Jess Wellendorff et al.
PHYSICAL REVIEW B (2012)
Nonuniform Scaling Applied to Surface Energies of Transition Metals
Letizia Chiodo et al.
PHYSICAL REVIEW LETTERS (2012)
One-Dimensional Continuum Electronic Structure with the Density-Matrix Renormalization Group and Its Implications for Density-Functional Theory
E. M. Stoudenmire et al.
PHYSICAL REVIEW LETTERS (2012)
Strong Correlation in Kohn-Sham Density Functional Theory
Francesc Malet et al.
PHYSICAL REVIEW LETTERS (2012)
Finding Density Functionals with Machine Learning
John C. Snyder et al.
PHYSICAL REVIEW LETTERS (2012)
Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory
Robin Haunschild et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
A generalized-gradient approximation exchange hole model for dispersion coefficients
Stephan N. Steinmann et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Exchange-correlation generalized gradient approximation for gold nanostructures
E. Fabiano et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Double-hybrid density-functional theory made rigorous
Kamal Sharkas et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
Michael S. Marshall et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Improved hybrid functional for solids: The HSEsol functional
Laurids Schimka et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
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)
Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
Waldemar Hujo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Validation of electronic structure methods for isomerization reactions of large organic molecules
Sijie Luo et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2011)
Correlation energy functional from jellium surface analysis
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2011)
Construction of an optimal GGA functional for molecules and solids
Philipp Haas et al.
PHYSICAL REVIEW B (2011)
Adiabatic-connection-fluctuation-dissipation approach to long-range behavior of exchange-correlation energy at metal surfaces: A numerical study for jellium slabs
Lucian A. Constantin et al.
PHYSICAL REVIEW B (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)
Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory
V. U. Nazarov et al.
PHYSICAL REVIEW LETTERS (2011)
Semiclassical Neutral Atom as a Reference System in Density Functional Theory
Lucian A. Constantin et al.
PHYSICAL REVIEW LETTERS (2011)
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry (vol 103, 026403, 2009)
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2011)
Nonlocal van der Waals density functional: The simpler the better
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
The Exchange-Energy Density Functional Based on the Modified Becke-Roussel Model
Hideaki Takahashi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies
Malgorzata Biczysko et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Global Hybrid Functionals: A Look at the Engine under the Hood
Gabor I. Csonka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
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)
Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals
Steven E. Wheeler et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Revealing Noncovalent Interactions
Erin R. Johnson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Accurate surface and adsorption energies from many-body perturbation theory
L. Schimka et al.
NATURE MATERIALS (2010)
Hooke's law correlation in two-electron systems
Pierre-Francois Loos
PHYSICAL REVIEW A (2010)
Long-range van der Waals attraction and alkali-metal lattice constants
Jianmin Tao et al.
PHYSICAL REVIEW B (2010)
Systematic investigation of a family of gradient-dependent functionals for solids
Philipp Haas 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)
Higher-accuracy van der Waals density functional
Kyuho Lee et al.
PHYSICAL REVIEW B (2010)
Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
Judith Harl et al.
PHYSICAL REVIEW B (2010)
Non-empirical derivation of the parameter in the B88 exchange functional
Peter Elliott et al.
CANADIAN JOURNAL OF CHEMISTRY (2009)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Study of the Discontinuity of the Exchange-Correlation Potential in an Exactly Soluble Case
Paola Gori-Giorgi et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Adiabatic connection for strictly correlated electrons
Zhen-Fei Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
Erin R. Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Condition on the Kohn-Sham kinetic energy and modern parametrization of the Thomas-Fermi density
Donghyung Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Long-Range-Corrected Hybrids Based on a New Model Exchange Hole
Elon Weintraub et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics
Felix O. Kannemann et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Electronic Zero-Point Oscillations in the Strong-interaction Limit of Density Functional Theory
Paola Gori-Giorgi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions
V. Havu et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2009)
Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids
Luana S. Pedroza et al.
PHYSICAL REVIEW B (2009)
Properties of constraint-based single-point approximate kinetic energy functionals
V. V. Karasiev et al.
PHYSICAL REVIEW B (2009)
Exchange-correlation hole of a generalized gradient approximation for solids and surfaces
Lucian A. Constantin 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)
Density-Functional Theory for Strongly Interacting Electrons
Paola Gori-Giorgi 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)
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
Guillermo Roman-Perez et al.
PHYSICAL REVIEW LETTERS (2009)
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
Fabien Tran et al.
PHYSICAL REVIEW LETTERS (2009)
Dispersionless Density Functional Theory
Katarzyna Pernal et al.
PHYSICAL REVIEW LETTERS (2009)
Adiabatic connection in the low-density limit
Zhen-Fei Liu et al.
PHYSICAL REVIEW A (2009)
Density functionals with broad applicability in chemistry
Yan Zhao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Generalized-gradient exchange-correlation hole obtained from a correlation factor ansatz
Hilke Bahmann et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A novel form for the exchange-correlation energy functional (vol 109, pg 400, 1998)
Troy Van Voorhis et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach
Y. Y. Sun et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Generalized gradient approximation model exchange holes for range-separated hybrids
Thomas M. Henderson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Hybrid functionals with local range separation
Aliaksandr V. Krukau 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)
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
Amir Karton et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Intracule densities in the strong-interaction limit of density functional theory
Paola Gori-Giorgi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities
Carlos A. Jimenez-Hoyos et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Exact-exchange energy density in the gauge of a semilocal density-functional approximation
Jianmin Tao et al.
PHYSICAL REVIEW A (2008)
2D-3D transition of gold cluster anions resolved
Mikael P. Johansson et al.
PHYSICAL REVIEW A (2008)
Nonempirical density functionals investigated for jellium: Spin-polarized surfaces, spherical clusters, and bulk linear response
Jianmin Tao et al.
PHYSICAL REVIEW B (2008)
Dimensional crossover of the exchange-correlation energy at the semilocal level
Lucian A. Constantin
PHYSICAL REVIEW B (2008)
High-level correlated approach to the jellium surface energy, without uniform-gas input
Lucian A. Constantin et al.
PHYSICAL REVIEW LETTERS (2008)
Semiclassical origins of density functionals
Peter Elliott et al.
PHYSICAL REVIEW LETTERS (2008)
Collapse of the electron gas to two dimensions in density functional theory
Lucian A. Constantin et al.
PHYSICAL REVIEW LETTERS (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Orbital-dependent density functionals: Theory and applications
Stephan Kummel et al.
REVIEWS OF MODERN PHYSICS (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)
Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density
Jurgen Grafenstein et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Efficient density-functional theory integrations by locally augmented radial grids
Juergen Grafenstein et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
General performance of density functionals
Sergio Filipe Sousa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
One-parameter optimization of a nonempirical meta-generalized-gradient-approximation for the exchange-correlation energy
John P. Perdew et al.
PHYSICAL REVIEW A (2007)
Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation
Yue Zhang et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
How tight is the Lieb-Oxford bound?
Mariana M. Odashima et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Quantum Monte Carlo calculations of the surface energy of an electron gas
B. Wood et al.
PHYSICAL REVIEW B (2007)
Improved meta-GGA correlation functional of the lap family
Emil Proynov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Exchange and correlation near the nucleus in density functional theory
Zhixin Qian
PHYSICAL REVIEW B (2007)
Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy
John P. Perdew et al.
PHYSICAL REVIEW B (2007)
Strictly correlated electrons in density-functional theory: A general formulation with applications to spherical densities
Michael Seidl et al.
PHYSICAL REVIEW A (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)
Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers
Yosuke Kanai et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Density functional for spectroscopy: No long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Relevance of the slowly varying electron gas to atoms, molecules, and solids
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2006)
Many-electron self-interaction error in approximate density functionals
Paula Mori-Sanchez 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)
Structural evolution of Au nanoclusters: From planar to cage to tubular motifs
Xiaopeng Xing et al.
PHYSICAL REVIEW B (2006)
Geometries of transition-metal complexes from density-functional theory
Michael Buehl et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Assessment of density functionals for π systems:: Energy differences between cumulenes and poly-ynes;: Proton affinities, bond length alternation, and torsional potentials of conjugated polyenes;: and proton affinities of conjugated Shiff bases
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Beyond the local approximation to exchange and correlation: The role of the Laplacian of the density in the energy density of Si
Antonio C. Cancio et al.
PHYSICAL REVIEW B (2006)
A simple effective potential for exchange
Axel D. Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Comparative assessment of density functional methods for 3d transition-metal chemistry
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Meta-GGA calculation of the electronic structure of group III-V nitrides
F. Litimein et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)
Quasi-one-dimensional metal oxide materials - Synthesis, properties and applications
Jia Grace Lu et al.
MATERIALS SCIENCE & ENGINEERING R-REPORTS (2006)
Electronic confinement and coherence in patterned epitaxial graphene
Claire Berger et al.
SCIENCE (2006)
Is the uniform electron gas limit important for small Ag clusters?: Assessment of different density functionals for Agn (n≤4)
Shuang Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Meta-generalized gradient approximation for the exchange-correlation hole with an application to the jellium surface energy
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2006)
Application of van der Waals density functional to an extended system:: Adsorption of benzene and naphthalene on graphite
SD Chakarova-Käck et al.
PHYSICAL REVIEW LETTERS (2006)
Simple analytic form of the correlation energy of the uniform electron gas
Emil Proynov
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Is combining meta-GGA correlation functionals with the OPTX exchange functional useful?
EI Proynov et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry -: art. no. 044103
F Furche et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
P Jurecka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Bayesian error estimation in density-functional theory
JJ Mortensen et al.
PHYSICAL REVIEW LETTERS (2005)
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches
J Poater et al.
CHEMICAL REVIEWS (2005)
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Functional designed to include surface effects in self-consistent density functional theory
R Armiento et al.
PHYSICAL REVIEW B (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Benchmark databases for nonbonded interactions and their use to test density functional theory
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Test of a nonempirical density functional: Short-range part of the van der Waals interaction in rare-gas dimers
JM Tao et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Y Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Development and assessment of a new hybrid density functional model for thermochemical kinetics
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
1D and 2D STLS dielectric functions for carriers in the lowest subband
JA Reyes et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2004)
Tests of a ladder of density functionals for bulk solids and surfaces
VN Staroverov et al.
PHYSICAL REVIEW B (2004)
Sigma-pi separation of the electron localization function and aromaticity
JC Santos et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Development of density functionals for thermochemical kinetics
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Application of 25 density functionals to dispersion-bound homomolecular dimers
ER Johnson et al.
CHEMICAL PHYSICS LETTERS (2004)
Long-range-short-range separation of the electron-electron interaction in density-functional theory
J Toulouse et al.
PHYSICAL REVIEW A (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Spin resolution of the electron-gas correlation energy: Positive same spin contributions
P Gori-Giorgi et al.
PHYSICAL REVIEW B (2004)
Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density
AV Arbuznikov et al.
CHEMICAL PHYSICS LETTERS (2003)
Small representative benchmarks for thermochemical calculations
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Van der Waals density functional for layered structures -: art. no. 126402
H Rydberg et al.
PHYSICAL REVIEW LETTERS (2003)
On the electronic and atomic structures of small AuN- (N=4-14) clusters:: A photoelectron spectroscopy and density-functional study
H Häkkinen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Accurate adiabatic connection curve beyond the physical interaction strength
RJ Magyar et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Adiabatic connection approach to density functional theory of electronic systems
A Savin et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
A new correlation functional based on a transcorrelated Hamiltonian
Y Imamura et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Local hybrid functionals
J Jaramillo et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Kriger-Chen-Iafrate-Savin model
J Toulouse et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations
F Furche et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Pair distribution function of the spin-polarized electron gas: A first-principles analytic model for all uniform densities
P Gori-Giorgi et al.
PHYSICAL REVIEW B (2002)
Local kinetic energy and local temperature in the density-functional theory of electronic structure
PW Ayers et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
Electronic structure of quantum dots
SM Reimann et al.
REVIEWS OF MODERN PHYSICS (2002)
Functionals of the square kinetic energy density
SN Maximoff et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Correlation energies of inhomogeneous many-electron systems
JF Dobson et al.
PHYSICAL REVIEW B (2002)
A new hybrid functional including a meta-GGA approach
J Toulouse et al.
CHEMICAL PHYSICS LETTERS (2002)
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 correlation of exchange energy-exchange potential at the nucleus in atoms
KD Sen
JOURNAL OF CHEMICAL PHYSICS (2002)
A new correlation functional based on analysis of the Colle-Salvetti functional
Y Imamura et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Physically motivated density functionals with improved performances: The modified Perdew-Burke-Ernzerhof model
C Adamo et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Functionals of quantities other than the electron density: Approximations to the exchange energy
M Ernzerhof et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
An accurate MGGA-based hybrid exchange-correlation functional
JM Tao
JOURNAL OF CHEMICAL PHYSICS (2002)
r- and p-space electron densities and related kinetic and exchange energies in terms of s states alone for the leading term in the 1/Z expansion for nonrelativistic closed-shell atomic ions -: art. no. 062501
IA Howard et al.
PHYSICAL REVIEW A (2001)
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
S Parthiban et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A new parametrization of exchange-correlation generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Uniform electron gas from the Colle-Salvetti functional: Missing long-range correlations
JM Tao et al.
PHYSICAL REVIEW A (2001)
Parameter-free exchange functional
T Tsuneda et al.
PHYSICAL REVIEW B (2000)
New τ-dependent correlation functional combined with a modified Becke exchange
E Proynov et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Density functionals for the strong-interaction limit
M Seidl et al.
PHYSICAL REVIEW A (2000)
Simulation of all-order density-functional perturbation theory, using the second order and the strong-correlation limit
M Seidl et al.
PHYSICAL REVIEW LETTERS (2000)
An exchange functional for accurate virtual orbital energies
FR Manby et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Simulation of delocalized exchange by local density functionals
AD Becke
JOURNAL OF CHEMICAL PHYSICS (2000)
Evaluating density functional performance for the quasi-two-dimensional electron gas
L Pollack et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2000)
New generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Assessment of exchange correlation functionals
AJ Cohen et al.
CHEMICAL PHYSICS LETTERS (2000)
分享论文
