Search results
Results From The WOW.Com Content Network
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.
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.
Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite methods Quantum Monte Carlo: Density functional theory; Time-dependent density functional theory Thomas–Fermi model Orbital-free density functional theory Linearized augmented-plane-wave method
The kinetic energy expression of Thomas–Fermi theory is also used as a component in more sophisticated density approximation to the kinetic energy within modern orbital-free density functional theory. Working independently, Thomas and Fermi used this statistical model in 1927 to approximate the distribution of electrons in an atom.
The density response function, the functional derivative of the density with respect to the external potential, should be causal: a change in the potential at a given time can not affect the density at earlier times. The response functions from the Dirac action however are symmetric in time so lack the required causal structure.
DMol 3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function [1] basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials [2] from first principles.
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.
The theory is completed by specifying the chemical potential for a second (possibly bulk) phase. In an equilibrium process, μ I =μ II . Lattice density functional theory has several advantages over more complicated free volume techniques such as Perturbation theory and the statistical associating fluid theory , including mathematical ...