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Additional
density functional theory
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Density functional theory
Density functional theory
(
DFT
) is a computational
quantum mechanical
modelling method used in
physics
,
chemistry
and
materials science
to investigate the
electronic structure
(principally the
ground state
) of
many-body systems
, in particular atoms, molecules, and the
condensed phases
. Using this theory, the properties of a many-electron system can be determined by using
functionals
, i.e. functions of another
function
, which in this case is the spatially dependent
electron density
. Hence the name density functional theory comes from the use of functionals of the electron density. DFT is among the most popular and versatile methods available in condensed-matter physics,
computational physics
, and
computational chemistry
.
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