EXC-HOLES · From rigorous models to accurate energy density functionals

Линиите свързват координатора с партньорите.

Накратко на български

Цел на проекта

The coordinator of this project (A. Savin) and co-workers proposed a method that mixes configuration interaction (CI) and density functional theory (DFT), by splitting the electron-electron interaction into a short-range part (to be treated with DFT) and a long-range part (to be treated with CI). Preliminary tests of this method, within a simple local approximation for the short-range functional, gave very encouraging results [see Pollet et al., J. Chem. Phys. 116, 1250(2002)]. The researcher in this project (P. Gori-Giorgi), in collaboration with J.P. Perdew, has recently shown that an accurate description of short-range correlation in uniform systems can be obtained from a simple electrostatic model [see Gori-Giorgi and Perdew, Phys. Rev. B 64, 155102 (2001)]. She is also currently collaborating in an effort to provide a more accurate functional for the short-range part of the electron-electron interaction, combining quantum Monte Carlo (QMC) simulations and exact limits.In this project, we want to put together the aforementioned ideas and results (coming from both Chemistry and Physics) of the coordinator and of the researcher to achieve two main objectives:(i) improve the performances of the scheme proposed by the coordinator and coworkers, by designing a better short-range energy functional, and(ii) generalise the approach proposed by the researcher and J.P. Perdew to systems of non-uniform density.These two objectives are linked, since the basics to carry out objective (ii) would be also used for objective (i) The researcher has experience in QMC and DFT for the execution of this project she would learn, in the host institution, the basics of the CI method.

Оригинален текст от CORDIS (на английски).

Участници

• UNIVERSITE PIERRE ET MARIE CURIE · PARISКоординаторФранция

Връзки

• Виж в CORDIS