Research objectives and content
The research project consists in further developing the multiconfiguration time-dependent Hartree method and in applying it to problems of chemical dynamics, in particular to reactive scattering. Numerically exact treatments for solving the time-dependent Schrodinger equation are often limited to small systems because the required computational effort grows proportionally to the number of degrees of freedom. The multiconfiguration time-dependent Hartree approach is an approximate method which enables studies of systems consisting of about five to nine degrees of freedom with a reliable accuracy. The purpose of this work is to investigate some chemical reaction involving four atoms, by computing initial state selected reaction cross-sections. The realization of this project will require some improvement in the multiconfiguration time-dependent Hartree algorithm, contributing to the development of this method promising for the investigation of realistic chemical problems.
Training content (objective, benefit and expected impact)
The applicant has experience of both ab initio calculations of electronic structure and time-dependent quantum mechanical methods. Getting training in the multiconfiguration time-dependent Hartree method and contributing to its development in the group from which this method has originated would constitute a unique opportunity for the applicant to acquire deeper knowledge of molecular dynamics.
Links with industry / industrial relevance (22)