Surface hopping algorithms for non-adiabatic quantum systems

2022-06-16 09:00 - 10:00
CMSA Room G10
Address: CMSA, 20 Garden Street, Cambridge, MA 02138 USA
Interdisciplinary Science Seminar
Speaker: Jianfeng Lu, Duke UniversityTitle: Surface hopping algorithms for non-adiabatic quantum systems

Abstract: Surface hopping algorithm is widely used in chemistry for mixed quantum-classical dynamics. In this talk, we will discuss some of our recent works in mathematical understanding and algorithm development for surface hopping methods. These methods are based on stochastic approximations of semiclassical path-integral representation to the solution of multi-level Schrodinger equations; such methodology also extends to other high-dimensional transport systems.