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

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)

摘要
运动方程方法（equation of motion method）极为适用于研究无序系统的电子态密度，尤其针对可通过紧束缚哈密顿量（tight binding Hamiltonian）描述的无序系统。该哈密顿量问题在实空间（direct space）中求解，因此本方法可应用于存在高取代无序（substitutional disorder）的体系（如氧空位、掺杂体系）、表面与界面体系，并可用于探究无序环境下的局域电子环境。本程序的当前版本已被用于获取……

程序名称：Eq_of_Motion
目录编号：ACJD_v1_0

问题描述
本程序所实现的运动方程方法包含如下步骤序列：固体体系由紧束缚哈密顿量描述，系统的时间演化由格林函数（Green's function）F的振幅所满足的薛定谔方程（Schrödinger equation）决定，该方程可通过指数项的多项式展开进行形式求解。随后将时间演化后的振幅进行傅里叶变换，转换至能量域。将该量的负虚部除以圆周率π，即可得到态密度（density of states）……

曼达莱数据（Mendeley Data）中的CPC程序库收录的本程序版本：
ACJD_v1_0; Eq_of_Motion; 10.1016/0010-4655(92)90011-M

本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2019年）