New features and improvements included in the 3.0 version of PERTURBO:

  • Compatibility with QE 7.3/7.3.1
  • GPU support for transport and ultrafast dynamics simulations
  • Spin relaxation times
  • Ultrafast spectroscopy
  • Cumulant method for electronic spectral
  • Calculations on correlated systems (DFT+U/DFPT+U)
  • Quadrupole correction for both 2D/3D systems
  • Interface to TDEP (new version) and SSCHA for anharmonic phonons
  • Bug fixes, performance improvements, test suite added, output format improved and more

Compatibility With Quantum Espresso 7.3/7.3.1

The new version of Perturbo is compatible with Quantum Espresso 7.3/7.3.1. At the same time, this version of Perturbo is not compatible with earlier versions such as 6.x or 7.1-7.2.

GPU support for transport and ultrafast dynamics simulations

  • GPU cabability is implemented via MPI+OpenACC in Perturbo.
  • GPU support calculations modes of calc_mode = 'trans' and calc_mode = 'dynamics-run'.

Spin relaxation times

To run spin relaxation times, the ‘prefix’_epr.h5 file must be generated with fully relativistic pseudopotentials, spin-orbit coupling, and noncollinear magnetism.

Quadrupole correction for both 2D/3D systems

The dynamical quadrupole tensor needs to be obtained through linear response method implemented in Abinit before running Perturbo with quadrupole correction.

Interface to TDEP (new version) and SSCHA for anharmonic phonons

  • The way Perturbo interfaces to TDEP is changed. TDEP is deeply integrated into Perturbo without linking to precompiled TDEP library. However, the user still needs to run TDEP to get the necessary forceconstant files before running Perturbo with TDEP feature.
  • The support of SSCHA is done using Python scripts and patch code outside of Perturbo.