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New Exchange-Correlation Potentials for Quantum Transport and Other Non Equilibrium Processes as Described by Time-Dependent Density Functional Theory

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Final rept. 1 Jan 2008-1 Jan 2012

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With the work performed in this research project, some fundamental aspects of TDDFT for strongly correlated systems have been characterized from several perspectives, such as the role of the exchange-correlation discontinuity in metal-insulator transitions and in quantum transport, the limitations but also the merits of adiabatic approximations, the necessity to include memory and nonlocal effects, to mention a few. Furthermore, TDDFT for strongly correlated lattice models has in fact turned into an active subfield of TDDFT, with new theoretical schemes, new theorems specifically proven for lattice TDDFT, applications to distant areas such as ultracold atoms and Kondo physics. Several possible directions can be easily envisaged to continue research in TDDFT introducing memory and non local effects in the XC potentials possibly exploiting more closely the connection with Kadanoff-Baym dynamics, magnetism in strongly correlated systems, electron-phonon interactions, etc. In particular, one important aspect, mentioned in the grant proposal and not significantly developed in the period covered by the grant, is the actual implementation of TDDFT within the ab-initio SeqQuest code. This aspect was only partially dealt with during the grant period a large amount of preliminary work was done in this respect, but no concrete implementation is available andor in close sight, and remains a priority in the future research plans of the principal investigator. To summarize, the research carried out during the grant period has provided a solid and attractive education profile to the PhD student Alexey Kartsev. It has also showed the great potential of TDDFT in describing the nonequilibrium dynamics of strongly correlated materials, and that there are many stimulating problems to be addressed in order to further develop an important approach such as TDDFT.

Subject Categories:

  • Electrical and Electronic Equipment
  • Operations Research
  • Electricity and Magnetism
  • Quantum Theory and Relativity

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