论文标题
Bethe Salpeter方程非常大的系统
Bethe Salpeter Equation Spectra for Very Large Systems
论文作者
论文摘要
我们提出了一种高效的方法，用于通过Bethe-Salpeter方程提取非常大分子的光学性质。这种方法的拐杖是通过随机TD Hartree传播的有效库仑相互作用（$ w $）的作用的计算，该繁殖仅使用10个随机轨道，而不是传播全州的全州。这导致缩放量表最多是系统大小的立方体，并且具有微不足道的MPI并行化。我们使用这种新方法来计算使用少于4000个核心小时的碳 - 纳诺霍普结合的富勒烯系统的主要激子的光谱和电子密度。
We present a highly efficient method for the extraction of optical properties of very large molecules via the Bethe-Salpeter equation. The crutch of this approach is the calculation of the action of the effective Coulombic interaction, $W$, through a stochastic TD Hartree propagation, which uses only 10 stochastic orbitals rather than propagating the full sea of occupied states. This leads to a scaling that is at most cubic in system size, with trivial MPI parallelization. We apply this new method to calculate the spectra and electronic density of the dominant excitons of a carbon-nanohoop bound fullerene system with 520 electrons, using less than 4000 core hours.
