Institute for Complex Systems - Sapienza - CNR

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ISC Sapienza Thesis Projects (in italian) Tesi di Dottorato: Strong-electronic correlation in Density Functional Theory

Tesi di Dottorato: Strong-electronic correlation in Density Functional Theory

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Description and aim of the thesis project

 

By virtue of its computational efficiency, Kohn-Sham (KS) density functional theory (DFT) is the method of choice for the electronic structure calculations in computational chemistry and solid-state physics. Despite its enormous successes, KS DFT’s predictive power and overall usefulness are still hampered by inadequate approximations for near-degenerate and strongly-correlated systems. Crucial examples are transition metal complexes, stretched chemical bonds, technologically advanced functional materials, and manmade nanostructures.
The project aims to address these fundamental issues, by constructing a novel framework for electronic structure calculations at all correlation regimes. This new approach is based on recent formal developments on the exact infinite-coupling-strength expansion of KS DFT, which will be used to endow that theory with many-body properties from the ground up, thereby removing its intrinsic bias for weak correlation regimes.
This requires novel combinations of ideas from three research communities: chemists and physicists that develop approximations for KS DFT, condensed matter physicists that work on strongly-correlated systems using lattice hamiltonians, and mathematicians working on mass transportation theory. The strong-correlation limit of DFT enables these links by defining a natural framework for extending lattice-based results to the real space continuum, which will be the main subject of the thesis work.

 

Informazioni pratiche

La tesi si inserisce nel quadro di una collaborazione tra il gruppo di Paola Gori-Giorgi (VU University, Amsterdam) e quello di Josè Lorenzana (ISC) ed è finanziata dall'ERC Consolidator Grant corr-DFT.
Il dottorando verrà assunto ufficialmente alla VU University di Amsterdam, dove passerà la maggior parte del tempo, intervallata da periodi a Roma. Alla fine dei 4 anni di tesi, il candidato riceverà il titolo di PhD in Sciences dalla VU University di Amsterdam.
Lo stipendio netto di un dottorando ad Amsterdam è di circa 1900 euro al mese il primo anno, e arriva intorno ai 2200 euro al mese nel quarto anno. A questo si aggiungono tredicesima e quattordicesima. Il finanziamento include anche la possibilità di viaggiare, oltre che tra Amsterdam e Roma, anche per partecipare a conferenze e scuole internazionali.
Il candidato ideale dovrebbe avere un background in condensed matter theory, con esperienza in sistemi elettronici correlati, e possibilmente (ma non necessariamente) con density functional theory (DFT) calculations.

 

Contacts: Paola Gori-Giorgi ( This e-mail address is being protected from spambots. You need JavaScript enabled to view it ), José Lorenzana ( This e-mail address is being protected from spambots. You need JavaScript enabled to view it )