完整报告题目：Solving the three-body Coulomb breakup problem in prolate spheroidal coordinates: Grid-based methods of finite element (FEM) combined with discrete variable representation (DVR) using exterior complex scaling (ECS)


摘要：
We seek to develop theoretical and computational methods for treating electron processes that are important in photon-driven chemistry and physics, which are currently beyond the grasp of the first principles methods, either because of the complexity of the targets or the intrinsic complexity of the processes themselves. A principle focus is the development of new methods for solving multi-photon single and double ionizations towards the diatomic molecular target and unraveling unambiguously electron correlation effects. In these methods, Exterior Complex Scaling (ECS) provides the computational framework for our studies of strongly correlated processes that involve several electrons in the continuum. This talk first discusses the essential difficulties of the three-body Coulomb breakup problem in quantum mechanics. It then describes a grid-based nonperturbative method, called Finite Element combined with Discrete Variable Representation (FEM-DVR) in prolate spheroidal coordinates, which are the natural choice of coordinates for diatomic targets. The numerical implementations are presented for the case of photon-impact double ionization of hydrogen molecule as well as a discussion of applications to the high harmonic generation. The present formulation has paved the way towards the first quantum mechanical treatment of molecular ionization dynamics beyond the Born-Oppenheimer approximation, which may be a key issue in interpreting ultrafast experiments on molecules using X-ray pulses.