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

A2项目致力于从理论上描述分子供体-受体系统和凝聚态物质的激发态性质，其中电荷和自旋分离起着重要作用。格林函数理论结合屏蔽库仑势计算准粒子能量。求解贝特-萨尔皮特方程，得到光吸收光谱。用时间相关的DFT分子动力学模拟研究了液态水和氨中溶剂化电子的光解生成。

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.