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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
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
The Hubbard model introduces short-range interactions between electrons to the tight-binding model, which only includes kinetic energy (a "hopping" term) and interactions with the atoms of the lattice (an "atomic" potential). When the interaction between electrons is strong, the behavior of the Hubbard model can be qualitatively different from ...
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 ...
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
The polarization per unit cell in a solid can be defined as the dipole moment of the Wannier charge density: = ... interpolation and tight-binding calculations;