- 아 래 -
1. 일시: 7월 28일 (목), 16:00 ~
2. 장소: KI빌딩(E3), B301호 (3F)
3. 주제: "Constructing two-dimensional electronic spectra from a semiclassical dynamics simulation"
4. 주관: 김형준 교수 (내선 1725)
The natural photosynthesis starts with the excitation energy transfer processes from light-harvesting complexes to the reaction center. These processes have been experimentally studied with various spectroscopic methods such as two-dimensional electronic spectroscopy. In the theoretical perspective, understanding the early stage of the photosynthesis requires efficient methods to simulate the excited-state dynamics on multiple potential energy surfaces in complex biological systems. For describing such excited-state dynamics, mixed quantum-classical approaches have been established based on a partition scheme that the whole system is divided into the system of interest and the bath. In these approaches, the system is treated with quantum mechanics while the bath is described with classical mechanics. Here, we present the development of a mixed quantum-classical approach, Poisson bracket mapping equation (PBME) and its application to 2D electronic spectroscopy. By comparing the original PBME with a more rigorous approach, we proposed a variant of PBME that consistently outperforms Ehrenfest or mean-field approach. We will also show that PBME can be adopted to simulate 2D electronic spectra in simple model systems with two chromophores.