Theoretical methods for the investigation of long-range charge and spin transfer in excited states of large systems (A02)

A2项目致力于分子给体-受体系统和凝聚态的激发态性质的理论描述，其中电荷和自旋分离起着重要作用。格林函数理论将与屏蔽库仑势相结合用于计算准粒子能量。我们将通过求解Bethe-Salpeter方程来获得光学吸收光谱。用含时密度泛函分子动力学模拟方法研究了溶剂化电子在液态水和氨水中的光解生成。

Project A2 is devoted to the theoretical description of excited-state properties of molecular donor-acceptor systems and condensed matter where charge and spin separation play an important role. Green function theory combined with a screened Coulomb potential will be applied to calculate quasi-particle energies. The Bethe-Salpeter equations will be solved to obtain optical absorption spectra. The photolytic generation of solvated electrons in liquid water and ammonia will be studied with time-dependent DFT molecular dynamics simulations.