this method is required to evaluate the liquid–vapor density profiles for associating fluids in pores
The density functional theory (DFT) is presently the most successfull (and also the most
promising) approach to compute the electronic structure of matter.
Its applicability ranges from atoms, molecules and solids to nuclei and quantum and
classical uids.
In its original formulation, the density functional theory provides the ground state properties
of a system, and the electron density plays a key role.
An example: chemistry. DFT predicts a great variety of molecular properties: molecular
structures, vibrational frequencies, atomization energies, ionization energies, electric and
magnetic properties, reaction paths, etc.
The original density functional theoy has been generalized to deal with many dierent
situations: spin polarized systems, multicomponent systems such as nuclei and electron
hole droplets, free energy at nite temperatures, superconductors with electronic pairing
mechanisms, relativistic electrons, time-dependent phenomena and excited states, bosons,
molecular dynamics, etc.
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.
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