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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 ...
Download as PDF; Printable version; ... The Tight-Binding Method; ... The book is also recommended in other textbooks on condensed matter physics, ...
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.
Tight-binding methods, e.g. a large family of methods known as DFTB, [24] are sometimes classified as semiempirical methods as well. More recent examples include the semiempirical quantum mechanical methods GFNn-xTB (n=0,1,2), which are particularly suited for the geometry, vibrational frequencies, and non-covalent interactions of large ...
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 ...
In a simulation, the potential energy of an atom, , is given by [3] = (()) + (), where is the distance between atoms and , is a pair-wise potential function, is the contribution to the electron charge density from atom of type at the location of atom , and is an embedding function that represents the energy required to place atom of type into the electron cloud.
Henryk A. Witek, Stephan Irle, Keiji Morokuma, "Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method", J. Chem. Phys. 121, 5163 (2004). Su YT, Huang YH, Witek HA, Lee YP, "Infrared absorption spectrum of the simplest Criegee intermediate CH2OO", Science 340, 174 (2013).