Quantum Theory Group


Electronic structure codes and access to HPC facilities













  • QNANO : TB + CI. In-house computational platform to model million-atom nanostructures.

  • PyMPS : MPS-DMRG. In-house computational code to compute the ground state of a many-body system.

  • Abinit : DFT, TDDFT, GW. Plane waves (PW) + pseudopotentials.

  • Octopus : DFT, TDDFT, Ehrenfest dynamics. Real-space + pseudopotentials.

  • Fleur : DFT, TDDTF, GW. Full potential linearized augmented PW (FP-LAPW).

  • ELK : DFT, TDDFT. Full potential linearized augmented PW (FP-LAPW).

  • CP2K : DFT, TDDFT, Molecular dynamics. Gaussian and PW approaches.

  • Gamess : HF, DFT & TDDFT, CI, CC-SD, MRPT. Gaussian type orbitals.



The group operates a local Linux cluster named Zeus and Hercules with the standard compilers and scientific libraries required by the latter programs. Access to advanced research computing facilities is supported by Digital Research Alliance of Canada .



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