(Q46493223)

22 December 2017

title

Perspective on density functional theory (English)

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22 December 2017

1

Kieron Burke

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22 December 2017

language of work or name

English

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publication date

1 April 2012

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22 December 2017

Journal of Chemical Physics

published in

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22 December 2017

volume

136

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22 December 2017

issue

15

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22 December 2017

page(s)

150901

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22 December 2017

Facile bismuth-oxygen bond cleavage, C-H activation, and formation of a monodentate carbon-bound oxyaryl dianion, (C₆H₂(t)Bu₂-3,5-O-4)²⁻.

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Density-functional thermochemistry. III. The role of exact exchange

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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Generalized Gradient Approximation Made Simple

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The calculation of atomic fields

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The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods

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Inhomogeneous Electron Gas

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Self-Consistent Equations Including Exchange and Correlation Effects

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

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Density-functional exchange-energy approximation with correct asymptotic behavior

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Electronic structure calculations on workstation computers: The program system turbomole

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

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Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

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Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators

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Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach

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Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions

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First-principles calculation of transport properties of a molecular device

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Ab initio modeling of quantum transport properties of molecular electronic devices

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Amine-gold linked single-molecule circuits: experiment and theory.

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Unified Approach for Molecular Dynamics and Density-Functional Theory

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QM/MM: what have we learned, where are we, and where do we go from here?

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Embedded density functional theory for covalently bonded and strongly interacting subsystems

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Molecular binding energies from partition density functional theory.

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Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

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Time-dependent density functional theory: past, present, and future.

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Density-Functional Theory for Time-Dependent Systems

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On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

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Time-dependent density functional theory of high excitations: to infinity, and beyond

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Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory

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Double excitations within time-dependent density functional theory linear response

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Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

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Electronic excitations: density-functional versus many-body Green’s-function approaches

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Excitonic effects in solids described by time-dependent density-functional theory.

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Bootstrap approximation for the exchange-correlation kernel of time-dependent density-functional theory.

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Note on Exchange Phenomena in the Thomas Atom

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Accurate and simple analytic representation of the electron-gas correlation energy

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Self-interaction correction to density-functional approximations for many-electron systems

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Rationale for mixing exact exchange with density functional approximations

21 January 2018

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Applications and validations of the Minnesota density functionals

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Finding density functionals with machine learning.

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Thomas-Fermi model: The leading correction

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Communication: Ionization potentials in the limit of large atomic number.

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Restoring the density-gradient expansion for exchange in solids and surfaces.

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The SIESTA method forab initioorder-Nmaterials simulation

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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

21 January 2018

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Van der Waals interactions in ionic and semiconductor solids.

21 January 2018

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Orbital- and state-dependent functionals in density-functional theory.

21 January 2018

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Direct method for optimized effective potentials in density-functional theory.

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

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The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach

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An improved density matrix functional by physically motivated repulsive corrections.

21 January 2018

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Real-space grid implementation of the projector augmented wave method

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Band theory and Mott insulators: Hubbard U instead of Stoner I

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Electronic Structure via Potential Functional Approximations

21 January 2018

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A TD-DFT investigation of the visible spectra of fluoro-anthraquinones

21 January 2018

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Density-functional theory for ensembles of fractionally occupied states. I. Basic formalism

21 January 2018

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Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom

21 January 2018

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Local density-functional theory of frequency-dependent linear response

21 January 2018

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Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory

21 January 2018

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First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery

21 January 2018

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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

21 January 2018

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A Parameter-Free Density Functional That Works for Noncovalent Interactions

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.4704546

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22 December 2017

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22 December 2017