Theoretical/Computational Chemistry Group for Excited State Phenomena

들뜬 상태 현상 이론/전산화학 연구실

관련기사 바로가기
들뜬 상태 현상 이론/전산화학 연구실

The electron-nuclear correlation plays a major role in dynamial processes like a chemical reaction with an extra energy and the light-matter interaction. Such cases are called as excited state phenomena which are actually ubiquitous in nature like vision process and photosynthesis. In our research group, we are interested in the theoretical/computational description of excited state phenomena and its applications with following questions:
(a) How can we describe correlated electron-nuclear motions correctly?
(b) How can we deal with chemical reactions in the excited states theoretically?
(c) Based on our knowledge, how can we design functional molecular devices such as energy materials, nano-electronic/photonic devices?

Major research field

quantum chemistry, excited state, molecular dynamics, photochemistry, machine learning

Desired field of research

optomechanical molecular machine, display, large-scale atomistic simulations

Research Keywords and Topics

들뜬 상태 동역학, 광합성, 태양전지, 광유도 분자 기계 소자
Excited State Dynamics, Photosynthesis, Solarcell, Light-driven molecular machine

• 새로운 들뜬 상태 동역학 알고리즘 개발 / Development of an algorithm for excited state molecular dynamics
• 효율적인 들뜬 상태 양자 계산법 개발 / Development of an efficient method for excited state electronic structure calculations
• Description of chemical reactions with conical intersections/Conical intersection을 포함하는 화학 반응 묘사
• 다양한 기능성을 가지는 분자 소자 개발 / Design for multi-functional devices
• 기계학습 기반 양자 계산 / Machine learning-based quantum chemical calculation

Research Publications
MORE

• Jong-Kwon Ha, In Seong Lee, Seung Kyu Min*, "Surface Hopping Dynamics beyond Nonadiabatic Couplings for Quantum Coherence" J. Phys. Chem. Lett., 9, 1097 (2018)
• Seung Kyu Min*, Federica Agostini, Ivano Tavernelli, E. K. U. Gross, "Ab Initio Nonadiabatic
Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence" J.
Phys. Chem. Lett., 8, 3048 (2017)
• Seung Kyu Min*, Federica Agostini, E. K. U. Gross, "Coupled-trajectory quantum-classical
approach to electronic decoherence in nonadiabatic processes" Phys. Rev. Lett., 115,
073001 (2015)

국가과학기술표준분류

  • NC. 화학
  • NC01. 물리화학
  • NC0102. 양자화학/전산화학

국가기술지도분류

  • 정보-지식-지능화 사회 구현
  • 012700. 차세대 디스플레이 기술

녹색기술분류

  • 녹색기술관련 과제 아님
  • 녹색기술관련 과제 아님
  • 999. 녹색기술 관련과제 아님

6T분류

  • NT 분야
  • 나노소재
  • 030212. 기타 나노소재기술