들뜬상태 현상 이론/전산화학 연구실

To understand various interesting phenomena such as charge transfer, exciton transfer, polaron transfer, and (non)radiative decays in photovoltaics, photochemistry, polaron chemistry, and photocatalysts, it is extremely crucial to understand molecular processes with light-matter interactions. The most accurate description for these processes would be the fully quantum mechanical dynamics by solving the time-dependent Schrodinger equation or the quantum Liouville equation, which is possible only for the small degrees of freedom. One of the most promising approaches is the so-called mixed quantum-classical dynamics which deals with the electronic and nuclear degrees of freedom based on quantum mechanics and classical mechanics, respectively. In this case, the most crucial part is to understand the correlation between electrons and nuclei. My group investigates and develops various mixed quantum-classical approaches based on the exact factorization which can deal with the exact electron-nuclear correlation. One of the codes developed from my group is "pyUNIxMD" which can perform excited state molecular dynamics simulations based on various mixed quantum-classical algorithm. "pyUNIxMD" is under the active development. Various novel approaches to describe photochemical reactions in molecular systems and extended systems are soon to be updated. One of the most important to simulate excited state molecular dynamics is the efficient and accurate quantum chemical calculations for electronic excited states. Since the quantum chemical calculation is the most time-consuming part, the development of efficient quantum chemical methods is really demanding. My research group tries to develop semi-empirical approaches and machine learning approaches to calculate potential energy surface