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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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ABINITAtomic-force microscopyAtomistix Virtual NanoLabAxel D. Becke
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Highly Cited
2011
Highly Cited
2011
Van der Waals density functionals applied to solids
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
Density Functional Theory: A Practical Introduction
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
A Chemist's Guide to Density Functional Theory
"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
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
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 of Electronic Structure
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
Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Møller-Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
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
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… Expand
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Highly Cited
1996
Highly Cited
1996
Rationale for mixing exact exchange with density functional approximations
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
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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
Self-interaction correction to density-functional approximations for many-electron systems
exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density… Expand
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