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arXiv · 1603.04214

Time evolution of nanoscale systems by finite difference method

Mohammad Nakhaee·S Ahmad Ketabi·M Taher Pakbaz·M Ali M Keshtan·Elham Rahmati·Zahra Abdous
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Abstract

Using finite difference method, time evolution of a typical metal molecule metal system is studied by introducing a new method to solve general related Volterra integro differential equation (IDE). Discretization in time domain is applied for one dimentional chain tight binding model in several cases by defining a matrix integro-differential equation (MIDE). Results are compatible with their analytical counterparts and show more accuracy than other numerical methods like Runge Kutta (RK). Charge transport properties in a trans polyacetylene chain are found by studying the time evolution of charge density in it and current voltage diagram is calculated.

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Mohammad Nakhaee, S Ahmad Ketabi, M Taher Pakbaz, M Ali M Keshtan, Elham Rahmati, Zahra Abdous. 2016-03-14. Time evolution of nanoscale systems by finite difference method. https://arxiv.org/abs/1603.04214

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