News

Postdoc positions in big-data materials science available!

Read more ...

 

People currently working in our group:

Juliane Mörsel
Markus Scheidgen
Archana Manoharan
Christian Vorwerk
Claudia Draxl
Benedikt Maurer
Helen Jurscha
Hannah Kleine
Maria Troppenz
Le Fang
Olga Turkina
Pasquale Pavone
Santiago Rigamonti
Benedikt Hoock
Sven Lubeck
Julian Graupner
Tim Bechtel
Jungho Shin
Konstantin Lion
Martin Kuban
Sebastian Tillack
Axel Hübner
Victoria Coors
Daniel Speckhard
Mao Yang
Cecilia Vona
Maximilian Schebeck
Simon Gabaj
Peter Weber
Ignacio Gonzalez
  • Juliane Mörsel
  • Markus Scheidgen
  • Archana Manoharan
  • Christian Vorwerk
  • Claudia Draxl
  • Benedikt Maurer
  • Helen Jurscha
  • Hannah Kleine
  • Maria Troppenz
  • Le Fang
  • Olga Turkina
  • Pasquale Pavone
  • Santiago Rigamonti
  • Benedikt Hoock
  • Sven Lubeck
  • Julian Graupner
  • Tim Bechtel
  • Jungho Shin
  • Konstantin Lion
  • Martin Kuban
  • Sebastian Tillack
  • Axel Hübner
  • Victoria Coors
  • Daniel Speckhard
  • Mao Yang
  • Cecilia Vona
  • Maximilian Schebeck
  • Simon Gabaj
  • Peter Weber
  • Ignacio Gonzalez

Code development

Our group develops code based on density-functional theory (DFT) and approaches beyond. We focus on all-electron schemes, particularly the (linearized) augmented planewave + local-orbital [(L)APW+lo] method, which describes valence and core levels on equal footing. Beyond ground-state properties, we specialize in electron-phonon interactions and photon spectroscopies.

Spectroscopic implementations include time-dependent DFT in the linear-response formalism, many-body perturbation theory at the level of the GW approximation and the Bethe-Salpeter equation.

The SOL group is the core developer team of the (L)APW+LO code exciting and the cluster expansion package CELL.

Current development lines:

  • Theoretical spectroscopy
  • Electron-phonon interactions
  • Linear response to phonons
  • Advanced functionals & GW
  • Cluster expansion

Current developers:

  • Alex Buccheri (GW advancements)
  • Patrick Dieu (tetrahedron integration library)
  • Keith Gilmore (Bethe-Salpeter, vibronic interactions)
  • Ignacio Gonzalez (electron-phonon coefficients)
  • Jongmin Kim (van der Waals, mixing)
  • Hannah Kleine (basis sets, test suite)
  • Sven Lubeck (2nd variation, basis sets, vdW corrections)
  • Benedikt Maurer (Bethe-Salpeter, test system)
  • Pasquale Pavone (structure optimization, phonons, code management)
  • Ronaldo Pelá (LDA-1/2, constraint DFT, real-space TDDFT)
  • Santiago Rigamonti (time-dependent DFT, cluster expansion)
  • Maximilian Schebek (lattice screening in BSE, electron-phonon interactions)
  • Sebastian Tillack (Wannier interpolation, phonons, electron-phonon interactions)
  • Maria Troppenz (cluster expansion, transport, Boltzmann equation)
  • Cecilia Vona (hybrid functionals)
  • Mao Yang (exciton-phonon coupling)
  • Claudia Draxl (general management & concepts)
  • Christian Vorwerk (core-level BSE); moving to Argonne National Lab
  • Andris Gulans (radial solver, iterative eigensolver, spin-orbit interaction, performance optimizations); now at University of Latvia