Orbital-Resolved DFT plus U for Molecules and Solids
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High-resolution powder x-ray diffraction and single-crystal neutron diffraction were used to investigate the crystal structure and magnetic ordering of the compound Pr1-xCax VO3 (0
Kohn-Sham density functional theory offers a powerful and robust formalism for investigating the electronic structure of many-body systems while providing a practical balance of accuracy and computational cost unmatched by other methods. Despite this succe ...
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Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...
In modern ultrafast optoelectronic technologies based on wide band gap insulators, the non-equilibrium dynamics of photogenerated charges plays a major role. Unravelling the mechanisms of interaction between these charge carriers and their environment is c ...
A paradigmatic case of multi-band Mott physics including spin-orbit and Hund's coupling is realized in Ca2RuO4. Progress in understanding the nature of this Mott insulating phase has been impeded by the lack of knowledge about the low-energy electronic str ...
In this thesis I study the synthesis and basic physical properties characterization on 3d, 4d and 5d transition metal compounds. Great success has been obtained in 3d transition metal compounds, in which the electric states are well localized due t ...
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, na ...
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even th ...
