Ab Initio Quantum Molecular Dynamics


In this chapter, the authors discuss their recent development of the ab initio multiple spawning (AIMS) method which solves the elecronic and nuclear Schrödinger equations simultaneously; this makes ab initio multiple dynamics (AIMD) approaches applicable for problems where quantum mechanical effects of both electrons and nuclei are important. They present an overview of what has been achieved, and make a special effort to point out areas where further improvements can be made. Theoretical aspects of the AIMS method are discussed, including both the electronic and nuclear parts of the problem. Several applications to fundamental problems in the chemistry of excited electronic states are presented, and the authors conclude with their thoughts on future interesting directions.

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