Novel Methods for Electronic Structure Calculations.


  • 1 Program: see the program with the days and time of each talk (click here).
  • 2Registration: all attenders (also the speakers) must register in the workshop (click here).
  • 3Latest news: First Announcement (click here).

Karen Hallberg

Centro Atómico Bariloche and Instituto Balseiro, CONICET, Bariloche


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Improvements in numerical techniques for the calculation of the electronic structure of correlated materials

One of the most widely used techniques currently used for the calculation of the electronic structure and other physical properties of correlated systems is the DMFT (Dynamical Mean Field Theory), which leads to reliable and even predictive results for these systems when used in combination with ab-initio methods. One important component of this technique is the calculation of response functions of a correlated impurity (which resumes the interactions in the model) and is the bottleneck in DMFT. One of the usual methods used in this step is the CTQMC (Continuous-Time Quantum Monte Carlo) that leads to the dynamic response for Matsubara frequencies and requires of ill-posed analytic continuation extensions to obtain results for real frequencies.
We have developed a method based on the DMRG (Density Matrix Renormalization Group) which gives the response functions directly on the real axis and has other advantages over previously used impurity-solvers. I will present this methods and recent results.