Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science toâ€¦Â (More)

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Highly Cited

2011

Highly Cited

2011

- Stefan Grimme, Stephan Ehrlich, Lars Goerigk
- Journal of Computational Chemistry
- 2011

It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT-Dâ€¦Â (More)

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2011

2011

- Anubhav Jain, Geoffroy Hautier, +5 authors Gerbrand Ceder
- 2011

0927-0256/$ see front matter 2011 Elsevier B.V. A doi:10.1016/j.commatsci.2011.02.023 â‡‘ Corresponding author. Tel.: +1 617 253â€¦Â (More)

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2010

2010

We combine density-functional theory with density-matrix-functional theory to draw the best from both worlds. This is achieved byâ€¦Â (More)

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2009

2009

Kohn-Sham density functional theory (KS-DFT)[1, 2] is an efficient and usefully accurate electronic structure method, because itâ€¦Â (More)

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Highly Cited

2006

Highly Cited

2006

- Stefan Grimme
- Journal of Computational Chemistry
- 2006

A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97â€¦Â (More)

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Highly Cited

2005

Highly Cited

2005

- Joost VandeVondele, Matthias Krack, Fawzi Mohamed, Michele Parrinello, Thomas Chassaing, JÃ¼rg Hutter
- Computer Physics Communications
- 2005

We present the Gaussian and plane waves (GPW) method and its implementation in QUICKSTEP which is part of the freely availableâ€¦Â (More)

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Highly Cited

2004

Highly Cited

2004

- Stefan Grimme
- Journal of Computational Chemistry
- 2004

An empirical method to account for van der Waals interactions in practical calculations with the density functional theoryâ€¦Â (More)

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Highly Cited

2003

Highly Cited

2003

- Riidiger Bauernschmitt, Reinhart Ahlrichs
- 2003

Time dependent density functional methods are applied in the adiabatic approximation to compute low-lying electronic excitationsâ€¦Â (More)

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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 densityâ€¦Â (More)

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Highly Cited

1996

Highly Cited

1996

Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based on the electron densityâ€¦Â (More)

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