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)
Wikipedia

Topic mentions per year

Topic mentions per year

1951-2018
020040060019512017

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Highly Cited
2011
Highly Cited
2011
It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT-D… (More)
  • figure 1
  • figure 2
  • table 1
  • figure 3
  • table 2
Is this relevant?
2011
2011
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)
  • figure 1
  • figure 2
  • table 1
  • figure 3
  • table 2
Is this relevant?
2010
2010
We combine density-functional theory with density-matrix-functional theory to draw the best from both worlds. This is achieved by… (More)
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • figure 5
Is this relevant?
2009
2009
Kohn-Sham density functional theory (KS-DFT)[1, 2] is an efficient and usefully accurate electronic structure method, because it… (More)
  • figure 1
  • figure 2
  • figure 3
Is this relevant?
Highly Cited
2006
Highly Cited
2006
A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97… (More)
  • table 1
  • table 2
  • figure 1
  • table 3
  • table 4
Is this relevant?
Highly Cited
2005
Highly Cited
2005
We present the Gaussian and plane waves (GPW) method and its implementation in QUICKSTEP which is part of the freely available… (More)
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • figure 5
Is this relevant?
Highly Cited
2004
Highly Cited
2004
An empirical method to account for van der Waals interactions in practical calculations with the density functional theory… (More)
  • table 1
  • figure 1
  • table 2
  • figure 3
  • figure 2
Is this relevant?
Highly Cited
2003
Highly Cited
2003
Time dependent density functional methods are applied in the adiabatic approximation to compute low-lying electronic excitations… (More)
  • table 1
  • table 2
  • table 3
  • table 4
  • table 5
Is this relevant?
Review
1999
Review
1999
  • D. Becke
  • 1999
Previous work by the author on diatomic molecules and by others on polyatomic systems has revealed that Kohn-Sham density… (More)
  • table I
  • table II
  • table III
  • table IV
Is this relevant?
Highly Cited
1996
Highly Cited
1996
Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based on the electron density… (More)
Is this relevant?