Search results
Results From The WOW.Com Content Network
A much simpler interpolation scheme for approximating the electronic band structure, especially for the d-bands of transition metals, is the parameterized tight-binding method conceived in 1954 by John Clarke Slater and George Fred Koster, [1] sometimes referred to as the SK tight-binding method. With the SK tight-binding method, electronic ...
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.
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 Projector augmented wave method: Electronic band structure; Nearly free electron model Tight binding Muffin-tin approximation
Many density-functional tight-binding methods, such as CP2K, DFTB+, Fireball, [2] and Hotbit, are built based on the Harris energy functional. In these methods, one often does not perform self-consistent Kohn–Sham DFT calculations and the total energy is estimated using the Harris energy functional, although a version of the Harris functional ...
Time-dependent density functional theory Thomas–Fermi model Orbital-free density functional theory Adiabatic connection fluctuation dissipation theorem Linearized augmented-plane-wave method Projector augmented wave method: Electronic band structure; Nearly free electron model Tight binding Muffin-tin approximation k·p perturbation theory
The linearized augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to periodic materials. [1] [2] [3] It typically goes along with the treatment of both valence and core electrons on the same footing in the context of DFT and the treatment of the full potential and charge density without any shape approximation.
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 Projector augmented wave method: Electronic band structure; Nearly free electron model Tight binding Muffin-tin approximation
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 Projector augmented wave method: Electronic band structure; Nearly free electron model Tight binding Muffin-tin approximation