News

 

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
Daniel Speckhard
Mao Yang
Cecilia Vona
Peter Weber
Ignacio Gonzalez
Fabian Peschel
Lu Qiao
Nakib Protik
Manoar Hossain
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
  • Daniel Speckhard
  • Mao Yang
  • Cecilia Vona
  • Peter Weber
  • Ignacio Gonzalez
  • Fabian Peschel
  • Lu Qiao
  • Nakib Protik
  • Manoar Hossain
  • Mara Voiculescu
  • Elisa Stephan
  • Adam Newton

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