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Abstract: We present a method for the calculation of electronic structure of systemsthat contain tens of thousands of atoms. The method is based on the division ofthe system into mutually overlapping fragments and the representation of thesingle-particle Hamiltonian in the basis of eigenstates of these fragments. Inpractice, for the range of system size that we studied up to tens of thousandsof atoms, {the dominant part of the calculation scales} linearly with the sizeof the system when all the states within a fixed energy interval are required.The method is highly suitable for making good use of parallel computingarchitectures. We illustrate the method by applying it to diagonalize thesingle-particle Hamiltonian obtained using the density functional theory basedcharge patching method in the case of amorphous alkane and polythiophenepolymers.



Author: Nenad Vukmirović, Lin-Wang Wang

Source: https://arxiv.org/







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