标题
Kinetic-energy-density dependent semilocal exchange-correlation functionals
作者
关键词
-
出版物
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 116, Issue 22, Pages 1641-1694
出版商
Wiley
发表日期
2016-09-02
DOI
10.1002/qua.25224
参考文献
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。- Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
- (2016) Fabien Tran et al. JOURNAL OF CHEMICAL PHYSICS
- Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules
- (2016) Antonio C. Cancio et al. JOURNAL OF CHEMICAL PHYSICS
- ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
- (2016) Narbe Mardirossian et al. JOURNAL OF CHEMICAL PHYSICS
- SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
- (2016) Kerwin Hui et al. JOURNAL OF CHEMICAL PHYSICS
- MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
- (2016) Haoyu S. Yu et al. Journal of Chemical Theory and Computation
- Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks
- (2016) Kun Yao et al. Journal of Chemical Theory and Computation
- Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory
- (2016) Manuel Aldegunde et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Challenging the Lieb–Oxford bound in a systematic way
- (2016) Michael Seidl et al. MOLECULAR PHYSICS
- Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals
- (2015) Szymon Śmiga et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder
- (2015) Piotr de Silva et al. JOURNAL OF CHEMICAL PHYSICS
- Design of exchange-correlation functionals through the correlation factor approach
- (2015) Jana Pavlíková Přecechtělová et al. JOURNAL OF CHEMICAL PHYSICS
- Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
- (2015) Javier Carmona-Espíndola et al. JOURNAL OF CHEMICAL PHYSICS
- Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors
- (2015) Jonathan M. Skelton et al. JOURNAL OF CHEMICAL PHYSICS
- Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
- (2015) Narbe Mardirossian et al. JOURNAL OF CHEMICAL PHYSICS
- Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error
- (2015) Piotr de Silva et al. JOURNAL OF CHEMICAL PHYSICS
- Surface chemistry of oxygen on aluminum-Performance of the density functionals: PBE, PBE0, M06, and M06-L
- (2015) Cláudio M. Lousada et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Understanding the Boron–Nitrogen Interaction and Its Possible Implications in Drug Design
- (2015) Hao Dong et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The Birmingham parallel genetic algorithm and its application to the direct DFT global optimisation of IrN(N = 10–20) clusters
- (2015) Jack B. A. Davis et al. Nanoscale
- Improved Lieb-Oxford exchange-correlation inequality with a gradient correction
- (2015) Mathieu Lewin et al. PHYSICAL REVIEW A
- Heats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies
- (2015) Mohnish Pandey et al. PHYSICAL REVIEW B
- Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory
- (2015) Lucian A. Constantin et al. PHYSICAL REVIEW B
- Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals
- (2015) Fabio Della Sala et al. PHYSICAL REVIEW B
- Strongly Constrained and Appropriately Normed Semilocal Density Functional
- (2015) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- Semilocal density functional obeying a strongly tightened bound for exchange
- (2015) Jianwei Sun et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Density functional theory: Its origins, rise to prominence, and future
- (2015) R. O. Jones REVIEWS OF MODERN PHYSICS
- Gedanken densities and exact constraints in density functional theory
- (2014) John P. Perdew et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: A non-empirical correlation factor model for the exchange-correlation energy
- (2014) Jana Přecechtělová et al. JOURNAL OF CHEMICAL PHYSICS
- Atomic shell structure from the Single-Exponential Decay Detector
- (2014) Piotr de Silva et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Testing and using the Lewin-Lieb bounds in density functional theory
- (2014) David V. Feinblum et al. JOURNAL OF CHEMICAL PHYSICS
- Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory
- (2014) F. G. Eich et al. JOURNAL OF CHEMICAL PHYSICS
- mBEEF: An accurate semi-local Bayesian error estimation density functional
- (2014) Jess Wellendorff et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Fifty years of density-functional theory in chemical physics
- (2014) Axel D. Becke JOURNAL OF CHEMICAL PHYSICS
- Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap
- (2014) Piotr de Silva et al. Journal of Chemical Theory and Computation
- Range-Separated meta-GGA Functional Designed for Noncovalent Interactions
- (2014) Marcin Modrzejewski et al. Journal of Chemical Theory and Computation
- Global Hybrids from the Semiclassical Atom Theory Satisfying the Local Density Linear Response
- (2014) Eduardo Fabiano et al. Journal of Chemical Theory and Computation
- Wave Function and Density Functional Theory Studies of Dihydrogen Complexes
- (2014) E. Fabiano et al. Journal of Chemical Theory and Computation
- Generalized Gradient Approximation Correlation Energy Functionals Based on the Uniform Electron Gas with Gap Model
- (2014) Eduardo Fabiano et al. Journal of Chemical Theory and Computation
- Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
- (2014) Patanachai Janthon et al. Journal of Chemical Theory and Computation
- Density functional theory in the solid state
- (2014) P. J. Hasnip et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
- (2014) R. Peverati et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation
- (2014) Tobias Schmidt et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Exchange–correlation functionals from the strong interaction limit of DFT: applications to model chemical systems
- (2014) Francesc Malet et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- New organic dyes based on a dibenzofulvene bridge for highly efficient dye-sensitized solar cells
- (2014) Agostina Lina Capodilupo et al. Journal of Materials Chemistry A
- Erratum: Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
- (2013) E. Fabiano et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
- (2013) Jianwei Sun et al. JOURNAL OF CHEMICAL PHYSICS
- Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals
- (2013) F. Zahariev et al. JOURNAL OF CHEMICAL PHYSICS
- Density Scaling of Noninteracting Kinetic Energy Functionals
- (2013) Alex Borgoo et al. Journal of Chemical Theory and Computation
- Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms
- (2013) Benjamin G. Janesko et al. Journal of Chemical Theory and Computation
- Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality
- (2013) Lucian A. Constantin et al. Journal of Chemical Theory and Computation
- Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory
- (2013) Savio Laricchia et al. Journal of Chemical Theory and Computation
- 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
- (2013) Martin Walker et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Assessing the performance of commonly used DFT functionals in studying the chemistry of frustrated Lewis pairs
- (2013) Fang Huang et al. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
- Relevance of coordinate and particle-number scaling in density-functional theory
- (2013) Eduardo Fabiano et al. PHYSICAL REVIEW A
- Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals
- (2013) Lucian A. Constantin et al. PHYSICAL REVIEW B
- Ice phases under ambient and high pressure: Insights from density functional theory
- (2013) Yuan Fang et al. PHYSICAL REVIEW B
- Optical spectra of solids obtained by time-dependent density functional theory with the jellium-with-gap-model exchange-correlation kernel
- (2013) Paolo E. Trevisanutto et al. PHYSICAL REVIEW B
- Derivative Discontinuity in the Strong-Interaction Limit of Density-Functional Theory
- (2013) André Mirtschink et al. PHYSICAL REVIEW LETTERS
- Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
- (2013) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- Understanding and Reducing Errors in Density Functional Calculations
- (2013) Min-Cheol Kim et al. PHYSICAL REVIEW LETTERS
- Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
- (2013) R. Armiento et al. PHYSICAL REVIEW LETTERS
- A new meta-GGA exchange functional based on an improved constraint-based GGA
- (2012) Jorge M. del Campo et al. CHEMICAL PHYSICS LETTERS
- Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function
- (2012) Piotr de Silva et al. CHEMPHYSCHEM
- Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
- (2012) E. Fabiano et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Laplacian-based models for the exchange energy
- (2012) A. C. Cancio et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
- (2012) Marcin Modrzejewski et al. JOURNAL OF CHEMICAL PHYSICS
- Spin-dependent gradient correction for more accurate atomization energies of molecules
- (2012) Lucian A. Constantin et al. JOURNAL OF CHEMICAL PHYSICS
- Improved constraint satisfaction in a simple generalized gradient approximation exchange functional
- (2012) Alberto Vela et al. JOURNAL OF CHEMICAL PHYSICS
- Effective homogeneity of the exchange–correlation and non-interacting kinetic energy functionals under density scaling
- (2012) Alex Borgoo et al. JOURNAL OF CHEMICAL PHYSICS
- Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment
- (2012) Robin Haunschild et al. JOURNAL OF CHEMICAL PHYSICS
- Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
- (2012) Roberto Peverati et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
- (2012) Jianwei Sun et al. JOURNAL OF CHEMICAL PHYSICS
- Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections
- (2012) You-Sheng Lin et al. JOURNAL OF CHEMICAL PHYSICS
- Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties
- (2012) Jorge M. del Campo et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective on density functional theory
- (2012) Kieron Burke JOURNAL OF CHEMICAL PHYSICS
- Energy Densities in the Strong-Interaction Limit of Density Functional Theory
- (2012) André Mirtschink et al. Journal of Chemical Theory and Computation
- A meta-GGA Made Free of the Order of Limits Anomaly
- (2012) Adrienn Ruzsinszky et al. Journal of Chemical Theory and Computation
- Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
- (2012) Pan Hao et al. Journal of Chemical Theory and Computation
- Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
- (2012) You-Sheng Lin et al. Journal of Chemical Theory and Computation
- Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
- (2012) Roberto Peverati et al. Journal of Chemical Theory and Computation
- Negative Electron Affinities from DFT: Influence of Asymptotic Exchange-Correlation Potential and Effective Homogeneity under Density Scaling
- (2012) Alex Borgoo et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L
- (2012) Sijie Luo et al. Journal of Physical Chemistry Letters
- Reference electronic structure calculations in one dimension
- (2012) Lucas O. Wagner et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Theoretical study of triatomic silver (Ag3) and its ions with coupled-cluster methods and correlation-consistent basis sets
- (2012) Ming-Ju Huang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 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
- (2012) Roberto Peverati et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Violation of a local form of the Lieb-Oxford bound
- (2012) J. G. Vilhena et al. PHYSICAL REVIEW A
- Semilocal dynamical correlation with increased localization
- (2012) Lucian A. Constantin et al. PHYSICAL REVIEW B
- Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
- (2012) Jess Wellendorff et al. PHYSICAL REVIEW B
- Nonuniform Scaling Applied to Surface Energies of Transition Metals
- (2012) Letizia Chiodo et al. PHYSICAL REVIEW LETTERS
- One-Dimensional Continuum Electronic Structure with the Density-Matrix Renormalization Group and Its Implications for Density-Functional Theory
- (2012) E. M. Stoudenmire et al. PHYSICAL REVIEW LETTERS
- Strong Correlation in Kohn-Sham Density Functional Theory
- (2012) Francesc Malet et al. PHYSICAL REVIEW LETTERS
- Finding Density Functionals with Machine Learning
- (2012) John C. Snyder et al. PHYSICAL REVIEW LETTERS
- Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory
- (2012) Robin Haunschild et al. THEORETICAL CHEMISTRY ACCOUNTS
- Challenges for Density Functional Theory
- (2011) Aron J. Cohen et al. CHEMICAL REVIEWS
- A generalized-gradient approximation exchange hole model for dispersion coefficients
- (2011) Stephan N. Steinmann et al. JOURNAL OF CHEMICAL PHYSICS
- Exchange-correlation generalized gradient approximation for gold nanostructures
- (2011) E. Fabiano et al. JOURNAL OF CHEMICAL PHYSICS
- Double-hybrid density-functional theory made rigorous
- (2011) Kamal Sharkas et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- (2011) Michael S. Marshall et al. JOURNAL OF CHEMICAL PHYSICS
- Improved hybrid functional for solids: The HSEsol functional
- (2011) Laurids Schimka et al. JOURNAL OF CHEMICAL PHYSICS
- Two-Dimensional Scan of the Performance of Generalized Gradient Approximations with Perdew–Burke–Ernzerhof-Like Enhancement Factor
- (2011) E. Fabiano et al. Journal of Chemical Theory and Computation
- Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
- (2011) Waldemar Hujo et al. Journal of Chemical Theory and Computation
- Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
- (2011) Roberto Peverati et al. Journal of Physical Chemistry Letters
- M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
- (2011) Roberto Peverati et al. Journal of Physical Chemistry Letters
- Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
- (2011) Roberto Peverati et al. Journal of Physical Chemistry Letters
- Validation of electronic structure methods for isomerization reactions of large organic molecules
- (2011) Sijie Luo et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
- (2011) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis
- (2011) Lucian A. Constantin et al. PHYSICAL REVIEW B
- Correlation energy functional from jellium surface analysis
- (2011) Lucian A. Constantin et al. PHYSICAL REVIEW B
- Construction of an optimal GGA functional for molecules and solids
- (2011) Philipp Haas et al. PHYSICAL REVIEW B
- Adiabatic-connection-fluctuation-dissipation approach to long-range behavior of exchange-correlation energy at metal surfaces: A numerical study for jellium slabs
- (2011) Lucian A. Constantin et al. PHYSICAL REVIEW B
- Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional
- (2011) Jianwei Sun et al. PHYSICAL REVIEW B
- Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
- (2011) Jianwei Sun et al. PHYSICAL REVIEW B
- Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory
- (2011) V. U. Nazarov et al. PHYSICAL REVIEW LETTERS
- Semiclassical Neutral Atom as a Reference System in Density Functional Theory
- (2011) Lucian A. Constantin et al. PHYSICAL REVIEW LETTERS
- Erratum: Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry [Phys. Rev. Lett.103, 026403 (2009)]
- (2011) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- Nonlocal van der Waals density functional: The simpler the better
- (2010) Oleg A. Vydrov et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- The Exchange-Energy Density Functional Based on the Modified Becke-Roussel Model
- (2010) Hideaki Takahashi et al. Journal of Chemical Theory and Computation
- Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies
- (2010) Malgorzata Biczysko et al. Journal of Chemical Theory and Computation
- Global Hybrid Functionals: A Look at the Engine under the Hood
- (2010) Gábor I. Csonka et al. Journal of Chemical Theory and Computation
- Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals
- (2010) Steven E. Wheeler et al. Journal of Chemical Theory and Computation
- Revealing Noncovalent Interactions
- (2010) Erin R. Johnson et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Accurate surface and adsorption energies from many-body perturbation theory
- (2010) L. Schimka et al. NATURE MATERIALS
- Hooke’s law correlation in two-electron systems
- (2010) Pierre-François Loos PHYSICAL REVIEW A
- Properties of constraint-based single-point approximate kinetic energy functionals
- (2010) V. V. Karasiev et al. PHYSICAL REVIEW B
- Long-range van der Waals attraction and alkali-metal lattice constants
- (2010) Jianmin Tao et al. PHYSICAL REVIEW B
- Systematic investigation of a family of gradient-dependent functionals for solids
- (2010) Philipp Haas et al. PHYSICAL REVIEW B
- Generalized gradient approximation bridging the rapidly and slowly varying density regimes: A PBE-like functional for hybrid interfaces
- (2010) Eduardo Fabiano et al. PHYSICAL REVIEW B
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
- (2010) Judith Harl et al. PHYSICAL REVIEW B
- Non-empirical derivation of the parameter in the B88 exchange functional
- (2009) Peter Elliott et al. CANADIAN JOURNAL OF CHEMISTRY
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- Study of the discontinuity of the exchange-correlation potential in an exactly soluble case
- (2009) Paola Gori-Giorgi et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Adiabatic connection for strictly correlated electrons
- (2009) Zhen-Fei Liu et al. JOURNAL OF CHEMICAL PHYSICS
- Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
- (2009) Erin R. Johnson et al. JOURNAL OF CHEMICAL PHYSICS
- Condition on the Kohn–Sham kinetic energy and modern parametrization of the Thomas–Fermi density
- (2009) Donghyung Lee et al. JOURNAL OF CHEMICAL PHYSICS
- Long-Range-Corrected Hybrids Based on a New Model Exchange Hole
- (2009) Elon Weintraub et al. Journal of Chemical Theory and Computation
- Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics
- (2009) Felix O. Kannemann et al. Journal of Chemical Theory and Computation
- Electronic Zero-Point Oscillations in the Strong-Interaction Limit of Density Functional Theory
- (2009) Paola Gori-Giorgi et al. Journal of Chemical Theory and Computation
- A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
- (2009) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Efficient integration for all-electron electronic structure calculation using numeric basis functions
- (2009) V. Havu et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids
- (2009) Luana S. Pedroza et al. PHYSICAL REVIEW B
- Exchange-correlation hole of a generalized gradient approximation for solids and surfaces
- (2009) Lucian A. Constantin et al. PHYSICAL REVIEW B
- Assessing the performance of recent density functionals for bulk solids
- (2009) Gábor I. Csonka et al. PHYSICAL REVIEW B
- Density-Functional Theory for Strongly Interacting Electrons
- (2009) Paola Gori-Giorgi et al. PHYSICAL REVIEW LETTERS
- Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
- (2009) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
- (2009) Guillermo Román-Pérez et al. PHYSICAL REVIEW LETTERS
- Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
- (2009) Fabien Tran et al. PHYSICAL REVIEW LETTERS
- Dispersionless Density Functional Theory
- (2009) Katarzyna Pernal et al. PHYSICAL REVIEW LETTERS
- Density Functionals with Broad Applicability in Chemistry
- (2008) Yan Zhao et al. ACCOUNTS OF CHEMICAL RESEARCH
- Generalized-gradient exchange-correlation hole obtained from a correlation factor ansatz
- (2008) Hilke Bahmann et al. JOURNAL OF CHEMICAL PHYSICS
- Erratum: “A novel form for the exchange-correlation energy functional” [J. Chem. Phys. 109, 400 (1998)]
- (2008) Troy Van Voorhis et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach
- (2008) Y. Y. Sun et al. JOURNAL OF CHEMICAL PHYSICS
- Generalized gradient approximation model exchange holes for range-separated hybrids
- (2008) Thomas M. Henderson et al. JOURNAL OF CHEMICAL PHYSICS
- Hybrid functionals with local range separation
- (2008) Aliaksandr V. Krukau et al. JOURNAL OF CHEMICAL PHYSICS
- Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
- (2008) Yan Zhao et al. JOURNAL OF CHEMICAL PHYSICS
- Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
- (2008) Yan Zhao et al. Journal of Chemical Theory and Computation
- 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†
- (2008) Amir Karton et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Intracule densities in the strong-interaction limit of density functional theory
- (2008) Paola Gori-Giorgi et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities
- (2008) Carlos A. Jiménez-Hoyos et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Exact-exchange energy density in the gauge of a semilocal density-functional approximation
- (2008) Jianmin Tao et al. PHYSICAL REVIEW A
- 2D-3D transition of gold cluster anions resolved
- (2008) Mikael P. Johansson et al. PHYSICAL REVIEW A
- Nonempirical density functionals investigated for jellium: Spin-polarized surfaces, spherical clusters, and bulk linear response
- (2008) Jianmin Tao et al. PHYSICAL REVIEW B
- Dimensional crossover of the exchange-correlation energy at the semilocal level
- (2008) Lucian A. Constantin PHYSICAL REVIEW B
- High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input
- (2008) Lucian A. Constantin et al. PHYSICAL REVIEW LETTERS
- Semiclassical Origins of Density Functionals
- (2008) Peter Elliott et al. PHYSICAL REVIEW LETTERS
- Collapse of the Electron Gas to Two Dimensions in Density Functional Theory
- (2008) Lucian A. Constantin et al. PHYSICAL REVIEW LETTERS
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- (2008) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- Orbital-dependent density functionals: Theory and applications
- (2008) Stephan Kümmel et al. REVIEWS OF MODERN PHYSICS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now