论文标题
在光学激发状态下材料的结构放松的新方法
Novel Approach to Structural Relaxation of Materials in Optically Excited States
论文作者
论文摘要
我们提出了一种以光学激发状态放松材料几何形状的第一原理方法。该方法基于伯特 - 钙板方程，包括求解激子函数和原子位移的耦合方程。我们的方法可以通过一次迭代来实现激发态的结构放松。结果，人们不仅获得了如此修饰的能量和波函数，即自我捕获的激子，而且还获得了根据各自的特征子中的原子位移而弛豫的机理。我们以三个分子co，h $ _ {2} $ o和nh $ _ {3} $的示例来演示和评估我们的形式主义。
We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic displacements. Our approach allows for structural relaxation of excited states to be achieved through a single iteration. As results, one obtains not only energy and wavefunction of the thus modified, i.e. self-trapped, exciton, but also the mechanism of relaxation in terms of atomic displacements in the respective phonon eigenmodes. We demonstrate and evaluate our formalism with the example of the three molecules CO, H$_{2}$O, and NH$_{3}$.
