材料光激发态结构弛豫的新方法
Novel Approach to Structural Relaxation of Materials in Optically Excited States
摘要：
我们提出了一种第一性原理方法，用于在光学激发态中松弛材料的几何形状。该方法基于Bethe-Salpeter方程，包括求解激子波函数和原子位移的耦合方程。我们的方法允许激发态的结构弛豫通过一个单一的迭代来实现。作为结果，人们不仅获得了能量和波函数，从而修改，即自陷，激子，但也在各自的声子本征模的原子位移方面的弛豫机制。我们证明和评估我们的形式主义与三个分子CO，H $_{2}$ O和NH $_{3}$的例子。
英文摘要：
We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic displacements. Our approach allows for structural relaxation of excited states to be achieved through a single iteration. As results, one obtains not only energy and wavefunction of the thus modified, i.e. self-trapped, exciton, but also the mechanism of relaxation in terms of atomic displacements in the respective phonon eigenmodes. We demonstrate and evaluate our formalism with the example of the three molecules CO, H$_{2}$O, and NH$_{3}$.
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