The simulation of electron diffusion in solids at finite temperature

Abstract

We show how the transport of properties of electrons in disordered solids can be simulated taking into account atomic motion. The time-dependent Schrödinger equation and the molecular dynamics equation are solved in tandem for electronic diffusion and as a test of the methods we obtain metallic behaviour and variable range hopping in appropriate circumstances. We also describe a stable algorithm which introduces dissipation into the Schrödinger equation via imaginary components for the energy levels enabling electrons to be removed from a system as is necessary in device simulation. This is important because the often used leap frog method becomes unstable in this situation.

A Parallel Computing Dynamic Task Scheduling System for Nano-Materials Design and Simulation

“…In the field of nano-materials research, researchers often use the parallel computer system for design and simulation to save research time and funding [1,2,3,4,5,6], which can quickly obtain materials structure, properties and intrinsic mechanisms. In the course of simulation, in order to more effectively make use of parallel computer system to carry out the design and simulation tasks, task scheduling system is often to be utilized to manage all kinds of parallel simulation tasks.…”