Mathematical and Computational Methods in Quantum Chemistry

Towards a mathematical understanding of surface hopping algorithms

Jianfeng Lu

Duke University


Surface hopping algorithm is widely used in chemistry for mixed quantum-classical dynamics, while it is not yet clear whether it can be derived asymptotically. In this talk, we will discuss some recent progress in mathematical understanding of the surface hopping algorithms. We will present a surface hopping algorithm which approximates the solution to the two-level semiclassical Schrodinger equations with rigorous error bounds.