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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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Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Review
2018
Review
2018
A short review of recent advances in CO2 hydrogenation to hydrocarbons over heterogeneous catalysts
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
Low-Energy Heavy-Ion Reactions and the Skyrme Effective Interaction
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
Survey of ab initio phonon thermal transport
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
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
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… Expand
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
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
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
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
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… Expand
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