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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… 
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ABINITAtomic-force microscopyAtomistix Virtual NanoLabAxel D. Becke

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
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… 
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… 
Highly Cited
1998
Highly Cited
1998
Electronic density functional theory : recent progress and new directions
Introductory Material: Brief Introduction to Density Functional Theory J.F. Dobson, M.P. Das. Digging Into the Exchange… 
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… 
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… 
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… 
Highly Cited
1996
Highly Cited
1996
DENSITY FUNCTIONAL THEORY OF TIME-DEPENDENT PHENOMENA
A density-functional formalism comparable to the theory of Hohenberg, Kohn and Sham is developed for electronic systems subject… 
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… 
Highly Cited
1993
Highly Cited
1993
Pore size distribution analysis of microporous carbons: a density functional theory approach
We present an improved method, based upon density functional theory, for the determination of the pore size distribution (PSD) of… 
Highly Cited
1991
Highly Cited
1991
Density Functional Theory: An Approach to the Quantum Many-Body Problem
Density functional theory is a rapidly developing branch of many-particle physics that has found applications in atomic… 
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