Objective
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)
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
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Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
69120 Heidelberg
Germany
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.