Objective
Van der Waals (vdW) interactions are ubiquitous in nature, playing a major role in defining the structure, stability, and function for a wide variety of molecules and materials. VdW forces make the existence of molecular liquids and solids possible; they largely control protein-protein and drug-protein binding inside our bodies; they give geckos the ability to “defy gravity” attaching to walls and ceilings. An accurate first-principles description of vdW interactions is extremely challenging, since the vdW dispersion energy arises from the correlated motion of electrons and, in principle, requires many-electron quantum mechanics. Rapid increase in computer power and advances in modeling of vdW interactions have allowed to achieve “chemical accuracy” (1 kcal/mol) for binding between small organic molecules. However, the lack of accurate and efficient methods for large and complex systems hinders truly quantitative predictions of properties and functions of technologically relevant materials. We aim to construct and apply a systematic hierarchy of efficient methods for the modeling of vdW interactions with high accuracy and capacity to predict new phenomena in complex materials. Starting from quantum-mechanical first principles (adiabatic-connection fluctuation-dissipation theorem), we unify concepts from quantum chemistry (linear-response coupled-cluster and many-body perturbation theory), density-functional theory (ground-state electron-density response), and statistical mechanics (coupled-fluctuating-dipole model). Our final goal is to enable long time-scale molecular dynamics simulations with predictive power for large and complex systems of thousands of atoms. The project goes well beyond the presently possible applications and once successful will pave the road towards having a suite of first-principles modeling tools for a wide range of materials, such as biomolecules, nanostructures, solids, and organic/inorganic interfaces.
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.
- natural sciences physical sciences quantum physics
- natural sciences biological sciences biochemistry biomolecules
- natural sciences chemical sciences physical chemistry quantum chemistry
- natural sciences physical sciences classical mechanics statistical mechanics
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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.
ERC-2011-StG_20101014
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.
Host institution
80539 Munchen
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.