Skip to main content
European Commission logo
français français
CORDIS - Résultats de la recherche de l’UE
CORDIS
CORDIS Web 30th anniversary CORDIS Web 30th anniversary
Contenu archivé le 2024-06-18

Coupled Cluster Calculations on Large Molecular Systems

Objectif

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.

Appel à propositions

ERC-2011-ADG_20110209
Voir d’autres projets de cet appel

Régime de financement

ERC-AG - ERC Advanced Grant

Institution d’accueil

AARHUS UNIVERSITET
Contribution de l’UE
€ 1 738 432,00
Adresse
NORDRE RINGGADE 1
8000 Aarhus C
Danemark

Voir sur la carte

Région
Danmark Midtjylland Østjylland
Type d’activité
Higher or Secondary Education Establishments
Chercheur principal
Poul Jørgensen (Prof.)
Contact administratif
Ulla Blach (Ms.)
Liens
Coût total
Aucune donnée

Bénéficiaires (1)