Self-Consistent Equations Including Exchange and Correlation Effects
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journal
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November 1965 |
Density Functional Theory of Electronic Structure
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journal
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January 1996 |
Challenges in Modeling Materials Properties Without Experimental Input
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journal
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August 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
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journal
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July 2007 |
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
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journal
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February 2015 |
mBEEF: An accurate semi-local Bayesian error estimation density functional
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April 2014 |
Bayesian Error Estimation in Density-Functional Theory
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November 2005 |
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
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June 2012 |
Assessing the reliability of calculated catalytic ammonia synthesis rates
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journal
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July 2014 |
Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations
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journal
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July 2015 |
Heats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies
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journal
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June 2015 |
Modeling the adsorption of short alkanes in the zeolite SSZ-13 using “van der Waals” DFT exchange correlation functionals: Understanding the advantages and limitations of such functionals
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April 2014 |
Accurate surface and adsorption energies from many-body perturbation theory
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July 2010 |
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework
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July 2015 |
A new meta-GGA exchange functional based on an improved constraint-based GGA
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journal
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August 2012 |
Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory
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April 2016 |
Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality
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April 2013 |
Semilocal density functional obeying a strongly tightened bound for exchange
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January 2015 |
Strongly Constrained and Appropriately Normed Semilocal Density Functional
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July 2015 |
Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals
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January 2015 |
Semilocal density functional theory with correct surface asymptotics
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journal
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March 2016 |
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
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journal
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February 2016 |
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
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journal
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December 2011 |
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
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journal
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May 2016 |
Higher-accuracy van der Waals density functional
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August 2010 |
Van der Waals Density Functional for General Geometries
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June 2004 |
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
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journal
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September 2013 |
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
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journal
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September 2012 |
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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journal
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September 2003 |
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
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August 2012 |
Accurate and simple analytic representation of the electron-gas correlation energy
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June 1992 |
Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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journal
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April 2008 |
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
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journal
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July 2009 |
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
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July 2010 |
Real-space grid implementation of the projector augmented wave method
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January 2005 |
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
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June 2010 |
Ridge Regression: Biased Estimation for Nonorthogonal Problems
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journal
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February 1970 |
The Elements of Statistical Learning
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book
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January 2009 |
Estimating the Error Rate of a Prediction Rule: Improvement on Cross-Validation
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June 1983 |
Least Median of Squares Regression
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journal
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December 1984 |
High Breakdown-Point and High Efficiency Robust Estimates for Regression
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journal
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June 1987 |
Robust Estimation of a Location Parameter
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journal
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March 1964 |
Robust Ridge Regression for High-Dimensional Data
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journal
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February 2011 |
Semiclassical atom theory applied to solid-state physics
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journal
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January 2016 |
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized ( meta -)GGA Density Functionals
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journal
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November 2009 |
Chemical accuracy for the van der Waals density functional
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journal
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December 2009 |
Van der Waals density functional: An appropriate exchange functional
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April 2010 |
First-principles calculation of the electronic structure and EELS spectra at the graphene/Ni(111) interface
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journal
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February 2005 |
Ab Initio Simulation of Carbon Clustering on an Ni(111) Surface: A Model of the Poisoning of Nickel-Based Catalysts †
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journal
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March 2006 |
Doping Graphene with Metal Contacts
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journal
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July 2008 |
Bridge structure for the graphene/Ni(111) system: A first principles study
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journal
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January 2008 |
Graphene on metals: A van der Waals density functional study
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February 2010 |
Comparative van der Waals density-functional study of graphene on metal surfaces
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October 2010 |
First-principles study of metal–graphene interfaces
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December 2010 |
Graphene on metal surfaces and its hydrogen adsorption: A meta-GGA functional study
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journal
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August 2012 |
Atomic structure of monolayer graphite formed on Ni(111)
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March 1997 |
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
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journal
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August 2009 |
Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory
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journal
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November 2011 |
Libxc: A library of exchange and correlation functionals for density functional theory
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journal
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October 2012 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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journal
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May 1994 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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journal
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July 1996 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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journal
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October 1996 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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journal
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September 2009 |
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
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journal
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July 2011 |
Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
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journal
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August 2014 |
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
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journal
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October 2015 |
Self-interaction correction to density-functional approximations for many-electron systems
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journal
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May 1981 |
Gaussian‐1 theory: A general procedure for prediction of molecular energies
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journal
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May 1989 |
Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds
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journal
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June 1991 |