MIKA

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简介  
用密度泛函理论、从头分子动力学以及各种含时理论模拟周期体系电子结构的程序,例如电子激发,光与物质的相互作用。程序从多网格求解开始,基于有限差分方法,在选择边界条件上更灵活,适合于做并行计算。
程序目前可以研究金属表面吸附的原子团簇或纳米线的凝聚性质和电子特性。以后还会用来模拟纳米结构,纳米电子器件的功能,以及有关的现象。