A Parameter-Free Density Functional That Works for Noncovalent Interactions
|
journal
|
April 2011 |
Convergence behavior of the random phase approximation renormalized correlation energy
|
journal
|
May 2017 |
Screened van der Waals correction to density functional theory for solids
|
journal
|
July 2017 |
Generalized Gradient Approximation Made Simple
|
journal
|
October 1996 |
The RPA Atomization Energy Puzzle
|
journal
|
November 2009 |
Nonlocal van der Waals density functional made simple and efficient
|
journal
|
January 2013 |
Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in Three Dimensions
|
journal
|
March 2013 |
Projector augmented-wave method
|
journal
|
December 1994 |
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
|
journal
|
June 2010 |
Calculation of electronic, structural, and vibrational properties in alkali halides using a density-functional method with localized densities
|
journal
|
May 2000 |
Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory
|
journal
|
May 2014 |
Ab-initio simulations of materials using VASP: Density-functional theory and beyond
|
journal
|
October 2008 |
Correlation Energy Expressions from the Adiabatic-Connection Fluctuation–Dissipation Theorem Approach
|
journal
|
August 2011 |
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
|
journal
|
August 2012 |
From ultrasoft pseudopotentials to the projector augmented-wave method
|
journal
|
January 1999 |
Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding
|
journal
|
February 2013 |
The Nature of the Chemical Bond. iv. the Energy of Single Bonds and the Relative Electronegativity of Atoms
|
journal
|
September 1932 |
Hubbard- U corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS, TiO 2 , and NiO
|
journal
|
January 2016 |
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
|
journal
|
July 2007 |
Accurate description of van der Waals complexes by density functional theory including empirical corrections
|
journal
|
January 2004 |
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
|
journal
|
January 2013 |
Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
|
journal
|
December 2009 |
Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality
|
journal
|
May 2000 |
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
|
journal
|
June 2016 |
Simple dynamic exchange-correlation kernel of a uniform electron gas
|
journal
|
June 2007 |
van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
|
journal
|
June 2012 |
Insights into Current Limitations of Density Functional Theory
|
journal
|
August 2008 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
|
journal
|
April 2010 |
A Collective Description of Electron Interactions: II. Collective vs Individual Particle Aspects of the Interactions
|
journal
|
January 1952 |
Self-Consistent Equations Including Exchange and Correlation Effects
|
journal
|
November 1965 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
|
journal
|
January 2008 |
Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration
|
journal
|
June 2010 |
Structural Phase Transformamtion and the Equation of State of CsCI, CsBr, and CsI Crystals
|
journal
|
December 1985 |
Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation
|
journal
|
November 2013 |
Tests of functionals for systems with fractional electron number
|
journal
|
April 2007 |
Time-dependent density-functional theory in the projector augmented-wave method
|
journal
|
June 2008 |
High-pressure phase transition and equation of state of CsI
|
journal
|
April 1990 |
Random-phase approximation and its applications in computational chemistry and materials science
|
journal
|
June 2012 |
First principles phonon calculations in materials science
|
journal
|
November 2015 |
Seamless and Accurate Modeling of Organic Molecular Materials
|
journal
|
March 2013 |
Dispersion-Corrected Mean-Field Electronic Structure Methods
|
journal
|
April 2016 |
Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions
|
journal
|
October 2010 |
Nonlocal energy-optimized kernel: Recovering second-order exchange in the homogeneous electron gas
|
journal
|
January 2016 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
|
journal
|
January 2006 |
Elastic Constants of CsBr, CsI, RbBr, and RbI
|
journal
|
September 1961 |
Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes
|
journal
|
June 2000 |
Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules
|
journal
|
January 2006 |
A local exchange-correlation potential for the spin polarized case. i
|
journal
|
July 1972 |
Matplotlib: A 2D Graphics Environment
|
journal
|
January 2007 |
Fluctuation-dissipation theorem density-functional theory
|
journal
|
April 2005 |
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
|
journal
|
July 2013 |
Simulation of ionic crystals: The ab initio perturbed-ion method and application to alkali hydrides and halides
|
journal
|
February 1990 |
Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
|
journal
|
March 2010 |
Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks
|
journal
|
July 2013 |
Electron correlation methods based on the random phase approximation
|
journal
|
January 2012 |
Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites
|
journal
|
October 2017 |
Making the random phase approximation to electronic correlation accurate
|
journal
|
October 2009 |
Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation
|
journal
|
November 2010 |
Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems
|
journal
|
April 2013 |
Exchange-hole dipole moment and the dispersion interaction revisited
|
journal
|
October 2007 |
Interaction of the van der Waals Type Between Three Atoms
|
journal
|
June 1943 |
Accurate surface and adsorption energies from many-body perturbation theory
|
journal
|
July 2010 |
Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation
|
journal
|
May 2013 |
On the equivalence of ring-coupled cluster and adiabatic connection fluctuation-dissipation theorem random phase approximation correlation energy expressions
|
journal
|
October 2010 |
Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids—The renormalized ALDA and electron gas kernels
|
journal
|
September 2015 |
Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis
|
journal
|
November 2016 |
Communication: Random phase approximation renormalized many-body perturbation theory
|
journal
|
November 2013 |
Hybrid functionals including random phase approximation correlation and second-order screened exchange
|
journal
|
March 2010 |
Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—II
|
journal
|
January 1964 |
Dispersion and Polarizability and the van der Waals Potential in the Alkali Halides
|
journal
|
April 1933 |
Molecular tests of the random phase approximation to the exchange-correlation energy functional
|
journal
|
October 2001 |
Cohesive energy of the alkali halide crystals
|
journal
|
July 1963 |
Beyond the random phase approximation: Improved description of short-range correlation by a renormalized adiabatic local density approximation
|
journal
|
September 2013 |
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
|
journal
|
January 2015 |
Linear-scaling implementation of the direct random-phase approximation
|
journal
|
May 2015 |
The general theory of molecular forces
|
journal
|
January 1937 |
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
|
journal
|
February 2009 |
The exchange-correlation energy of a metallic surface
|
journal
|
December 1975 |
The Thermal Expansion of Alkali Halides at Low Temperatures. II. Sodium, Rubidium and Caesium Halides
|
journal
|
May 1973 |
A new meta-GGA exchange functional based on an improved constraint-based GGA
|
journal
|
August 2012 |
Elastic Constants of CsBr and CsI from 4.2°K to Room Temperature
|
journal
|
April 1964 |
Beyond pairwise additivity in London dispersion interactions
|
journal
|
February 2014 |
A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas
|
journal
|
November 1953 |
Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results
|
journal
|
June 2013 |
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels
|
journal
|
September 2015 |
An object-oriented scripting interface to a legacy electronic structure code
|
journal
|
January 2002 |
Real-space grid implementation of the projector augmented wave method
|
journal
|
January 2005 |
Direct determination of self-consistent total energies and charge densities of solids: A study of the cohesive properties of the alkali halides
|
journal
|
July 1992 |
Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme
|
journal
|
May 2013 |
Long-range correlation energy calculated from coupled atomic response functions
|
journal
|
May 2014 |
Density-Functional Theory for f -Electron Systems: The α − γ Phase Transition in Cerium
|
journal
|
October 2012 |
Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation
|
journal
|
August 2012 |
Phonons and related crystal properties from density-functional perturbation theory
|
journal
|
July 2001 |
Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
|
journal
|
October 2017 |
Exchange-correlation energy of a metallic surface: Wave-vector analysis
|
journal
|
March 1977 |
Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects
|
journal
|
June 1977 |
Extended three-body-force shell model dynamics of heavier alkali-halide crystals
|
journal
|
January 1978 |
Special points for Brillouin-zone integrations
|
journal
|
June 1976 |
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
|
journal
|
November 2006 |
Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange
|
journal
|
January 2014 |
Importance of dispersion in density functional calculations of cesium chloride and its related halides
|
journal
|
August 2013 |
van der Waals Interactions in Density-Functional Theory
|
journal
|
January 1996 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
|
journal
|
April 1999 |
Inhomogeneous Electron Gas
|
journal
|
November 1964 |
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
|
journal
|
September 2013 |
Developing the random phase approximation into a practical post-Kohn–Sham correlation model
|
journal
|
September 2008 |
Correlation energy within exact-exchange adiabatic connection fluctuation-dissipation theory: Systematic development and simple approximations
|
journal
|
September 2014 |
Empirical correction to density functional theory for van der Waals interactions
|
journal
|
January 2002 |
Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces
|
journal
|
June 2011 |
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
|
journal
|
October 2016 |
Nonlocal van der Waals Density Functional Made Simple
|
journal
|
August 2009 |