Objective
The main goal is to develop, test and apply novel abinitio simulation methods that allow to generate and analyze (in terms of real time based properties) approximate quantum dynamics for complex molecular many-body systems in the rage to 10-100 atoms. Finite systems such as floppy molecules, quantum clusters and condensed matter systems such as water will be covered. The tools chosen are the Car Parrinello method combined with abinitio path integrals. Quantum corrections to the classically autocorrelation function of the dipole operator will be analyzed theoretically first and the assessed numerically based on exact solutions for simple models. In a third step an abinitio path integral molecular dynamics technique will be used to simulate time dependent properties of quantum systems. The system applications will cover floppy molecules as CH5+, C2H3+, HSO2+, H302-. Very interesting is the case of CH5+, where it remains to be seen if the IR spectrum of the C-H stretching band can be computed. Important is the case of quantum corrections to the scattering function, that although some of the approximations are widely used, yet remains unclear the validity and exactness of the approximations. Once the tools and techniques necessary to calculate them are ready, the approximations will be theoretically and numerically applied to real systems such as liquids at low temperatures. The special case of D20 and H2O will be studied.
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)
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Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
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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
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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
44780 BOCHUM
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.