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Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.
TDDFT is an extension of density-functional theory (DFT), and the conceptual and computational foundations are analogous – to show that the (time-dependent) wave function is equivalent to the (time-dependent) electronic density, and then to derive the effective potential of a fictitious non-interacting system which returns the same density as ...
The Strictly-Correlated-Electrons (SCE) density functional theory (SCE DFT) approach, originally proposed by Michael Seidl, [1] [2] is a formulation of density functional theory, alternative to the widely used Kohn-Sham DFT, especially aimed at the study of strongly-correlated systems.
Download QR code; Print/export Download as PDF; Printable version; In other projects ... Lattice density functional theory; Lieb–Oxford inequality;
In quantum mechanics, specifically time-dependent density functional theory, the Runge–Gross theorem (RG theorem) shows that for a many-body system evolving from a given initial wavefunction, there exists a one-to-one mapping between the potential (or potentials) in which the system evolves and the density (or densities) of the system.
which is the other notable building block of orbital-free density functional theory. The problem with the inaccurate modelling of the kinetic energy in the Thomas–Fermi model, as well as other orbital-free density functionals, is circumvented in Kohn–Sham density functional theory with a fictitious system of non-interacting electrons whose ...
The basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock exchange (e.g. HSE, [3] PBE0 [4] or B3LYP [5]), many-body perturbation theory (the GW method [6]) and dynamical electronic correlations within the random phase approximation (RPA ...
The Density Functional Based Tight Binding method is an approximation to density functional theory, which reduces the Kohn-Sham equations to a form of tight binding related to the Harris functional. The original [ 1 ] approximation limits interactions to a non-self-consistent two center hamiltonian between confined atomic states.