Developers Team

The main developers hub is at the Department of Physics, Humboldt-Universität zu Berlin. The team consists of

  • Santiago Rigamonti: time-dependent DFT, cluster expansion
  • Pasquale Pavone: structure optimization, phonons, code management & more
  • Christian Vorwerk: core excitations
  • Maria Troppenz: cluster expansion
  • Ronaldo Pelá: LDA-1/2, constraint DFT
  • Sven Lubeck: vdW corrections
  • Olga Turkina: constraint DFT
  • Sebastian Tillack: Wannier interpolation
  • Benedikt Maurer: test system
  • Patrick Dieu: integration with adaptive meshes
  • Cecilia Vona: hybrid functionals
  • Ignacio Oliva Gonzalez: electron-phonon coefficients
  • Claudia Draxl: concepts, general management & more

Developers from other universities:

  • Andris Gulans (University of Latvia and formerly HU Berlin): radial solver, iterative eigensolver, spin-orbit interaction, high precision, performance optimizations

Former developers:

  • Dmitrii Nabok: GW, exciton analysis, van-der-Waals density functional
  • Fabio Caruso: electron-phonon coupling
  • Matteo Guzzo: spectral functions
  • Benjamin Aurich: BSE extensions
  • Albin Hetrich: Raman spectroscopy
  • Bernhard Klett: constraint DFT
  • Ute Werner: exact exchange, density functionals
  • Stephan Sagmeister: TDDFT, Bethe-Salpeter equation
  • Stefan Kontur: Raman scattering
  • Rostam Golesorkhtabar: elastic properties, stress/strain
  • Christian Meisenbichler: BSE, organization, parallelization, mixing, XML, source-code management, automated tests
  • Weine Olovsson (Linköping University): core-level spectra, Bethe-Salpeter equation
  • Jürgen Spitaler (Materials Center Leoben): k.p@LAPW, cluster expansion

Further contributors in the past:

  • Clas Persson (Royal Institute of Technology, Stockholm): k.p@LAPW, band characters
  • Hong Li: interface to ASE, exciting@web
  • Zohreh Basirat: templating
  • Giulio Biddau: atomic constraints
  • Pablo Garcia-Risueño: many-body theory, linear response

Collaborations within the PRACE Initiative of the EU:

  • Thomas Schulthess and Anton Kozhevnikov (Swiss National Supercomputing Centre & ETH-Zürich)
  • Georg Huhs (Barcelona Supercomputing Center)

We thank Laurence Marks to make the secant Broyden mixing routines available.
We thank Ricardo Gomez-Abal and Xinzheng Li for providing us with the tetrahedron integration library prior to publication.

We appreciate support from the Austrian Science Fund (FWF, project no. P16227), the EU through the Research and Training Network EXC!TING (contract HPRN-CT-2002-00317), the Styrian Federal Government (project SimEx), and the Austrian Research Promotion Agency (FFG, project AtoMat).

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