Density functional theory

Known as: Hohenberg-Kohn theorems, Generalized gradient approximation, Hohenberg-Kohn theorem 
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to… (More)
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1951-2018
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ABINITAtomic-force microscopyAtomistix Virtual NanoLabAxel D. Becke
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1936-2019
19401960198020002020
Density functional theory
Theory
Iteration
Hamiltonian (quantum mechanics)
Atomic-force microscopy
Density matrix

Papers overview

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Highly Cited
2011
Highly Cited
2011
Effect of the damping function in dispersion corrected density functional theory
It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT-D… (More)
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2011
2011
A high-throughput infrastructure for density functional theory calculations
0927-0256/$ see front matter 2011 Elsevier B.V. A doi:10.1016/j.commatsci.2011.02.023 ⇑ Corresponding author. Tel.: +1 617 253… (More)
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2010
2010
Combining density-functional theory and density-matrix-functional theory
We combine density-functional theory with density-matrix-functional theory to draw the best from both worlds. This is achieved by… (More)
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2009
2009
Partition density functional theory
Kohn-Sham density functional theory (KS-DFT)[1, 2] is an efficient and usefully accurate electronic structure method, because it… (More)
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Highly Cited
2006
Highly Cited
2006
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97… (More)
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Highly Cited
2005
Highly Cited
2005
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
We present the Gaussian and plane waves (GPW) method and its implementation in QUICKSTEP which is part of the freely available… (More)
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Highly Cited
2004
Highly Cited
2004
Accurate description of van der Waals complexes by density functional theory including empirical corrections
An empirical method to account for van der Waals interactions in practical calculations with the density functional theory… (More)
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Highly Cited
2003
Highly Cited
2003
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
Time dependent density functional methods are applied in the adiabatic approximation to compute low-lying electronic excitations… (More)
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Review
1999
Review
1999
Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
  • D. Becke
  • 1999
Previous work by the author on diatomic molecules and by others on polyatomic systems has revealed that Kohn-Sham density… (More)
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Highly Cited
1996
Highly Cited
1996
Density Functional Theory of Electronic Structure
Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based on the electron density… (More)
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