NANO - DFT · Electronic structure of nanosystems: Density functional theory approach
FP6 — Marie Curie Actions (Human Resources and Mobility)
- Duration
- 2010-07-01 → 2011-06-30
- EU contribution
- €50,422
- Participants
- 1
- Scheme
- IIF
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Results in brief
Final Activity and Management Report Summary - NANO - DFT (Electronic structure of nanosystems: density functional theory approach)
The core line of research of the present project has been the development of new exchange-correlation energy functionals, specifically designed for low-dimensional systems. Main results along this line, already finished, include a careful comparison of Hartree-Fock (HF) and exact-exchange (x-OEP) density functional (DFT) calculations of the electronic properties of metallic surfaces, and the derivation of a set of exact conditions, scaling relations, and the adiabatic connection formula in finite-temperature DFT. After the two years of the incoming phase at the freie universitaet Berlin and one year of the return phase at the centro atomico Bariloche, the fellow has published 14 works in international journals (two of them in the prestigious journal physical review letters), and submitted one more.
Data: CORDIS, © European Union
Project objective
One of the core concepts in nanoscience and nanotechnology is the bottom-up approach, taking electrons, atoms, or molecules as the building blocks from which to create man-made nanosystems with the specific and desired electronic, biological, material, mechanical, or environmental properties. This approach however, poses a new and fundamental scientific challenge: the mastering of the way in which electrons, atoms, or molecules interact which each other, governed by the non-intuitive laws of quantum mechanics. This challenge drives in turn the search for better and accurate calculation methods aimed to the prediction, with the largest reliability as possible, of the properties of a particular array of electrons or atoms (nano-design).
Original text from CORDIS.
Participants
- CENTRO ATOMICO BARILOCHE · S. C. DE BARILOCHECoordinatorCountry levelArgentina
Links
Data: CORDIS, © European Union