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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.
Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics of many-body systems in the presence of time-dependent potentials, such as electric or magnetic fields.
In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.
Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield ...
Hybrid Density functional theory (DFT) methods using functionals which include Hartree–Fock exchange scale in a similar manner to Hartree–Fock but with a larger proportionality term and are thus more expensive than an equivalent Hartree–Fock calculation. Local DFT methods that do not include Hartree–Fock exchange can scale better than ...
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.
Pages in category "Density functional theory" The following 17 pages are in this category, out of 17 total. This list may not reflect recent changes. ...