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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… Expand
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Highly Cited
2011
Highly Cited
2011
The van der Waals density functional (vdW-DF) of M. Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for… Expand
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Highly Cited
2009
Highly Cited
2009
Chapter 1: What is Density Functional Theory? 1.1 How To Approach This Book. 1.2 Examples of DFT in Action. 1.3 The Schrodinger… Expand
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Highly Cited
2000
Highly Cited
2000
"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive… Expand
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Highly Cited
1999
Highly Cited
1999
A simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been… Expand
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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 density… Expand
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Highly Cited
1996
Highly Cited
1996
Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies… Expand
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Highly Cited
1996
Highly Cited
1996
Time dependent density functional methods are applied in the adiabatic approximation to compute low-lying electronic excitations… Expand
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Highly Cited
1996
Highly Cited
1996
Density functional approximations for the exchange‐correlation energy EDFAxc of an electronic system are often improved by… Expand
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Highly Cited
1994
Highly Cited
1994
Abstract : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral… Expand
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Highly Cited
1981
Highly Cited
1981
exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density… Expand
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