Objective
Electronic structure methods are important tools used to understand, study and predict the behavior of molecular systems. Advancement of these methods is the main objective of this proposal. The applicability of accurate electron correlation methods is limited by the steep increase in the computational cost when the size of the molecular system is increased.
In this project a new approach is proposed where the computational cost of the electron correlation part becomes constant with the size of the molecular system. This is obtained using multi-level methods where different levels of theory can be applied to different parts of the system. In this way, the calculation of the total wave function is avoided and only the part relevant for a local molecular property is determined. The methods are said to have size-intensive complexity.
The multi-level approach will be developed in many directions. For single molecules I will develop coupled cluster wave function and response methods, together with multi-configurational self-consistent field methods using density matrix renormalization group theory. The multi-level approach will also be developed for systems with periodic boundary conditions.
The developed methods will be used to simulate chiroptical properties of molecules and study the dynamics of excited states for molecules with biological interest. The multi-level methods will also be used to simulate solvent effects on molecular properties.
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: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
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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.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP7-PEOPLE-2013-IOF
See other projects for this call
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
7491 Trondheim
Norway
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.