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A novel QSGW+DMFT method for the study of strongly correlated materials

Student thesis: Doctoral ThesisDoctor of Philosophy

In the past few years the quest for an accurate and inclusive theory
in the field of electronic structure has led to the conjecture of combining
of the most reliable methods available at the moment: GW
approximation (GWA) and Dynamical Mean Field Theory (DMFT).
The uncorrelated part of the system is treated within GWA, which
yields parameters and inputs needed by DMFT, acting on the local
subset of the full system responsible for the strong correlations in the
material. In particular, the approach presented in this work of thesis
is based on the Quasi-Particle self-consistent GW approximation
(QSGW) method merged with DMFT. The reasons why we believe
this combined approach to be promising are both practical (QSGW is
state-of-the-art approach for electronic calculations) and fundamental
(since both methods rely on a similar formalism and are somehow
complementary).
We will present the motivations supporting a QSGW+DMFT scheme.
The specifics of our implementation will be then provided, introducing
its novel features and their capabilities. Finally, the first results
obtained by means of this method will be presented and reviewed.
In particular the materials under investigation have been La2CuO4,
a cuprate compound displaying high-temperature superconductivity
and the ferromagnetic Ni, a transition metal that was studied with a
particular attention to its magnetic properties.
Original languageEnglish
Awarding Institution
Supervisors/Advisors
Award date2016

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