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Density functional theory
Known as:
Hohenberg-Kohn theorems
, Generalized gradient approximation
, Hohenberg-Kohn theorem
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Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to…
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Related topics
Related topics
50 relations
ABINIT
Atomic-force microscopy
Atomistix Virtual NanoLab
Axel D. Becke
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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
Jivr'i Klimevs
,
D. Bowler
,
A. Michaelides
2011
Corpus ID: 53621394
The van der Waals density functional (vdW-DF) of M. Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for…
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Highly Cited
2000
Highly Cited
2000
A Chemist's Guide to Density Functional Theory
W. Koch
,
M. Holthausen
2000
Corpus ID: 61071930
"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive…
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Highly Cited
1998
Highly Cited
1998
Electronic density functional theory : recent progress and new directions
J. Dobson
,
G. Vignale
,
M. P. Das
,
New Directions
1998
Corpus ID: 92696156
Introductory Material: Brief Introduction to Density Functional Theory J.F. Dobson, M.P. Das. Digging Into the Exchange…
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Highly Cited
1996
Highly Cited
1996
Density Functional Theory of Electronic Structure
W. Kohn
,
A. D. Becke
,
R. Parr
1996
Corpus ID: 17496118
Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based on the electron density…
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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
Anthony P. Scott and
,
L. Radom
1996
Corpus ID: 45313409
Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies…
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Highly Cited
1996
Highly Cited
1996
Rationale for mixing exact exchange with density functional approximations
J. Perdew
,
M. Ernzerhof
,
K. Burke
1996
Corpus ID: 95713426
Density functional approximations for the exchange‐correlation energy EDFAxc of an electronic system are often improved by…
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Highly Cited
1996
Highly Cited
1996
DENSITY FUNCTIONAL THEORY OF TIME-DEPENDENT PHENOMENA
E. Gross
,
J. Dobson
,
M. Petersilka
1996
Corpus ID: 92108447
A density-functional formalism comparable to the theory of Hohenberg, Kohn and Sham is developed for electronic systems subject…
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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
P. Stephens
,
F. Devlin
,
C. Chabalowski
,
M. Frisch
1994
Corpus ID: 97035345
Abstract : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral…
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Highly Cited
1993
Highly Cited
1993
Pore size distribution analysis of microporous carbons: a density functional theory approach
C. Lastoskie
,
K. Gubbins
,
N. Quirke
1993
Corpus ID: 28039302
We present an improved method, based upon density functional theory, for the determination of the pore size distribution (PSD) of…
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Highly Cited
1991
Highly Cited
1991
Density Functional Theory: An Approach to the Quantum Many-Body Problem
E. Gross
,
R. Dreizler
,
Gross E.K.U.
1991
Corpus ID: 115933623
Density functional theory is a rapidly developing branch of many-particle physics that has found applications in atomic…
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