Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
J Chem Phys. 2011 Mar 7;134(9):094119. doi: 10.1063/1.3560956.
We present a method for the calculation of the electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the single-particle Hamiltonian in the basis of eigenstates of these fragments. In practice, for the range of the system size that we studied (up to tens of thousands of atoms), the dominant part of the calculation scales linearly with the size of the system when all the states within a fixed energy interval are required. The method is highly suitable for making good use of parallel computing architectures. We illustrate the method by applying it to diagonalize the single-particle Hamiltonian obtained using the density functional theory based charge patching method in the case of amorphous alkane and polythiophene polymers.
我们提出了一种计算含有数万原子的体系电子结构的方法。该方法基于将体系划分为相互重叠的片段，并在这些片段的本征态基上表示单粒子哈密顿量。在我们研究的体系尺寸范围内（最多可达数万原子），当需要固定能量间隔内的所有态时，计算的主要部分与体系的大小呈线性比例。该方法非常适合充分利用并行计算架构。我们通过应用它对角化基于密度泛函理论的电荷修补方法获得的无定形烷烃和聚噻吩聚合物的单粒子哈密顿量来说明该方法。
