Objective
Quantum mechanics provides the key to the understanding of the molecular world. Many years of theoretical research have made coupled cluster calculations the state-of-the-art method for small molecules, where calculations have reached an accuracy often challenging experimental results. To describe large molecular systems with coupled cluster methods, the computational scaling with the system size of existing methods represents a roadblock to progress. The ultimate goal is to obtain coupled cluster methods that scale linearly with system size and where the calculations are embarrassingly parallel, such that calculations for small and large molecular systems require the same computational wall time. This proposal describes how this goal may be accomplished. The key is to express the coupled cluster wave function in a basis of local Hartree-Fock (HF) orbitals. We have recently shown how such a local HF basis may be obtained and described how linear-scaling, embarrassingly parallel coupled cluster energies may be obtained. Here we present proof-of-concept calculations for the energy and the molecular gradient for the simple model MP2 (second order Møller-Plesset perturbation theory) and propose to use the same technology for higher level coupled cluster methods to yield not only the energy of a large molecule, but also molecular properties as the equilibrium geometry, harmonic frequencies, excitation energies and transition moments, nuclear shieldings, polarizabilities and electronic and vibrational circular dichroism. This proposal will open a new era of accurate quantum calculations on large molecular systems such as nanoparticles and proteins. The presented developments will accelerate research, not only in chemistry and physics, but in molecular science and engineering in general.
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.
- natural sciences physical sciences quantum physics
- natural sciences biological sciences biochemistry biomolecules proteins
- natural sciences mathematics pure mathematics geometry
- engineering and technology nanotechnology nano-materials
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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-ADG_20110209
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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
8000 Aarhus C
Denmark
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.