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People currently working in our group:

Claudia Draxl
Benedikt Maurer
Hannah Kleine
Olga Turkina
Pasquale Pavone
Santiago Rigamonti
Sven Lubeck
Tim Bechtel
Konstantin Lion
Martin Kuban
Sebastian Tillack
Axel Hübner
Daniel Speckhard
Mao Yang
Cecilia Vona
Simon Gabaj
Peter Weber
Ignacio Gonzalez
Fabian Peschel
Lu Qiao
Nakib Protik
Manoar Hossain
Manish Kumar
Mara Voiculescu
Elisa Stephan
Adam Newton
  • Claudia Draxl
  • Benedikt Maurer
  • Hannah Kleine
  • Olga Turkina
  • Pasquale Pavone
  • Santiago Rigamonti
  • Sven Lubeck
  • Tim Bechtel
  • Konstantin Lion
  • Martin Kuban
  • Sebastian Tillack
  • Axel Hübner
  • Daniel Speckhard
  • Mao Yang
  • Cecilia Vona
  • Simon Gabaj
  • Peter Weber
  • Ignacio Gonzalez
  • Fabian Peschel
  • Lu Qiao
  • Nakib Protik
  • Manoar Hossain
  • Manish Kumar
  • Mara Voiculescu
  • Elisa Stephan
  • Adam Newton

Job opportunities

Master and bachelor topics

Maximally localized Wannier functions considering spin-orbit coupling

Maximally localized Wannier functions (MLWFs) are a well-established tool in solid-state calculations. Due to their localized nature they are superior to the equivalent Bloch representation in terms of chemical interpretation. They provide inexpensive access to both single-particle eigenvalues and eigenfunctions at any point in reciprocal space in terms of the so-called Wannier interpolation scheme. A recent implementation in the exciting code, developed in the group, has been successfully applied to various systems. A variety of topical advanced materials are strongly affected by spin-orbit coupling, that impact, e.g. the band gap of their bandgaps. For reliably capturing them, extensions to the Wannierization scheme is required. This thesis will enable highly-precise calculations of materials like hybrid perovskites or transition-metal dichalcogendies that are studied by the group and its experimental partners. 

Reference data of electronic-structure theory

There exist many ab initio methods and computer packages to calculate ground-state properties, the electronic structure or various excitation spectra of materials. The exciting code, developed in the group, is able to provide results of highest precision. It is used to generate materials-science data that are valuable benchmarks for the international community.

Recent publications along these lines:
Kurt Lejaeghere et al., Reproducibility in density-functional theory calculations of solids, Science 351, aad3000 (2016); DOI: 10.1126/science.aad3000
A. Gulans, A. Kozhevnikov, and C. Draxl, Microhartree precision in density functional theory calculations, Phys. Rev. B 97, 161105(R) (2018).

More topics to be explored .... just contact us for more information

  • Assessing methodology for the electronic structure of correlated superconductors
  • Elastic properties of emerging materials
  • Role of phonons on the properties of thermoelectric clathrate materials
  • Implementation of new density functionals
  • Electron-phonon coupling with hybrid exchange-correlation functionals