Equation of motion method for the electronic structure of disordered transition metal oxides

Published: 1 January 1992| Version 1 | DOI: 10.17632/4v6yb6n4r7.1
Marek T. Michalewicz, Herbert B. Shore, N. Tit, J.W. Halley


Abstract The equation of motion method is very well suited for studying the electronic density of states of disordered systems, especially those described by a tight binding Hamiltonian. The Hamiltonian problem is solved in direct space, hence the method can be applied to the systems with high substitutional disorder (oxygen vacancies, dopants), surfaces and interfaces and to study the local electronic environment in the presence of disorder. The presented version of the program was used to obtain the... Title of program: Eq_of_Motion Catalogue Id: ACJD_v1_0 Nature of problem The equation of motion method, as implemented in our program, consists of the following sequence of steps. A solid is described by a tight binding Hamiltonian. The time evolution of a system is determined by the Schrodinger equation for the amplitude of the Green's function F. It is formally solved by polynomial expansion of the exponent. The time evolved amplitude is then Fourier transformed to energy domain. The negative imaginary part of this quantity, divided by Pi gives the density of state ... Versions of this program held in the CPC repository in Mendeley Data ACJD_v1_0; Eq_of_Motion; 10.1016/0010-4655(92)90011-M This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics