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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 ...
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 ...
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 Empty lattice approximation GW approximation Korringa–Kohn–Rostoker method
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.
The book has been reviewed several times and has been recommended in many other works. In a review of another work by the MRS Bulletin in 2011, the book was said to be "the indispensable work on electronic systems for experimental condensed matter physicists", due largely to the book's "lucidity and panache". [ 2 ]
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).
The KKR method does have a few “bills” to pay, e.g., (1) the calculation of KKR structure constants, the empty lattice propagators, must be carried out by the Ewald's sums for each energy and k-point, and (2) the KKR functions have a pole structure on the real energy axis, which requires a much larger number of k points for the Brillouin ...