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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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Papers overview

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Review
2018
Review
2018
CO2 hydrogenation to hydrocarbons is a promising way of making waste to wealth and energy storage, which also solves the… Expand
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Review
2018
Review
2018
The Skyrme effective interaction, with its multitude of parameterisations, along with its implemen- tation using the static and… Expand
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Review
2018
Review
2018
Abstract The coupling of lattice dynamics and phonon transport methodologies with density functional theory has become a powerful… 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
1998
Highly Cited
1998
Introductory Material: Brief Introduction to Density Functional Theory J.F. Dobson, M.P. Das. Digging Into the Exchange… Expand
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
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
Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies… 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
1991
Highly Cited
1991
Density functional theory is a rapidly developing branch of many-particle physics that has found applications in atomic… Expand