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 (2^nd 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