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

研究大系统激发态长程电荷和自旋转移的理论方法（A02）

• 批准号: 96786364
• 金额: --
• 依托单位: Mulliken Center for Theoretical Chemistry
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2009
• 资助国家: 德国
• 起止时间: 2008-12-31 至 2016-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/96786364?language=en
• 关键词: Theoretical; methods; investigation; long; range

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.

项目A2致力于分子供体-受体系统和凝聚态物质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。将绿色函数理论与屏蔽库仑势相结合来计算准粒子能量。将求解Bethe-Salpeter方程以获得光学吸收光谱。利用含时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。