Computational Studies of Electron Systems

Schedule and resources

  • Foundations of DFT, pdf, KG
  • Bases+functionals,pdf, OL
  • Siesta intro,pdf, TZ
  • QE intro,pdf, KJ
  • Siesta/QE postprocessing, OL/KJ
  • Project choice, ALL
  • Consultation, ALL
  • Force theorem, linear response, OL
  • LDA+U, GW, OL, KG
  • Report I., ALL
  • Report II., ALL

    Recomended books

    Richard Martin: Electronic Structure Basic Theory and Practical Methods

    Projects

    Individual assignements

    Functionalization of graphene with transition metals

    Investigate bonding strength and charge transfer of transition metals. Reproduce results from this paper.

    You can either use SIESTA or QE to perform the task.

    In this task you will need to be able to do:

    Bondlength alternation in finite Hydrocarbon molecules.

    Calculate Bondlength alternation and HOMO-LUMO gap in cyclic and straight Hydrocarbon molecules. Reproduce some results of this paper.

    You should use SIESTA to perform the task.

    In this task you will need to be able to do:

    Fermi velocity of quasiparticles in graphene

    Calculate the Fermi velocity of freestanding graphene. Try to reproduce the value cited here. Explore various functionals and Investigate the effect of strain.

    You can either use SIESTA or QE to perform the task.

    In this task you will need to be able to do:

    The spectrum of bilayer graphene, Lifshitz transition and trigonal warping

    Calculate the low energy spectrum (10 meV around the Fermi enrgy) of freestanding bilayer graphene in the Bernal (AB) stacking. Try to reproduce the spectrum found here.

    Explore various functionals and Investigate the effect of strain.

    You can either use SIESTA or QE to perform the task.

    In this task you will need to be able to do:

    Investigate spin-orbit coupling in BiTeI

    Calculate the bandstucture of bulk BiTeI with and witout spin-orbit interaction.
    Try to reproduce experimental spin-orbit parameters of this paper.

    You can either use SIESTA or QE to perform the task.

    In this task you will need to be able to do:

    Magnetism at the edge of graphene

    Calculate the bandstructure of hydrogene terminated zig-zag graphene ribbon. Perform non spin polarized and collinear calculations. Find magnetic polarization at the edge. Reproduce some results from this paper.

    You should use SIESTA to perform the task.

    In this task you will need to be able to do:

    FCC to BCC transition by pressure

    Calculate FCC to BCC phase transition based on thispaper.

    A Crash Course in Python for Scientists
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