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세미나

- 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)

5. Abstract:

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.



첨부: CV
번호 제목 날짜 조회 수
179 [학과] (9/21) Dr. Youngkook Kwon (KRICT) “Electrocatalysis for Future Energy and Environment: Role of Carbon Monoxide” file 2016.09.19 136
178 [학과] (9/7) Dr. Yun Jeong Hwang (KIST) "(Photo)electrochemical Catalysts for Solar to Chemical Conversion” file 2016.09.02 166
177 [워크샵] (8/30) International Workshop on Energy-Water Nexus 2016 : Science and Technology of Water in Low Dimensional Materials file 2016.08.23 167
176 [학과] (8/22) Dr. Suho Jung (Joint Center for Artificial Photosynthesis (Caltech)) "Electrocatalyst Test Standardization for Solar Fuel Device Applications" file 2016.08.19 121
175 [학과] (8/19) Dr. Min Ho Seo (KIER) "Development of new electro-catalyst through combining with experimental and ab-initio computational calculation in electrochemical energy convers file 2016.08.18 168
174 [워크샵] (8/16) Dr.Daniel Sanchez-Portal(Centro de Física de Materiales & Donostia International Physics Center) “TDDFT studies of nano-plasmonics and ion-solid integration with file 2016.08.09 136
173 [학과] (8/10~11) Dr.Daniel Sanchez-Portal(Centro de Física de Materiales & Donostia International Physics Center) "Modeling the Electronic Structure of Nanostructures using DFT an file 2016.08.09 99
172 2016 Fall Colloquium file 2016.08.30 233
» [학과] (7/28) Dr. Hyun Woo Kim (KRICT) "Constructing two-dimensional electronic spectra from a semiclassical dynamics simulation" file 2016.07.25 164
170 [학과] (7/19) Prof. Prabal K Maiti(Indian Institute of Science) "Structure, dynamics and thermodynamics of water under nano-confinement" file 2016.07.18 166