ProfessAtQE

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Description

ProfessAtQE website  

ProfessAtQE implements single-point orbital-free free-energy density functionals in the PROFESS code and integrates PROFESS with Quantum Espresso. This enables orbital-free DFT to drive ab initio molecular dynamics (AIMD) simulations in Quantum Espresso on the same footing as Kohn-Sham DFT. The original Carter et al. orbital free kinetic energy functionals at T=0 K also are available from PROFESS to drive AIMD in Quantum Espresso.

Required Modules

modules documentation

Parallel

  • intel/2013
  • openmpi
  • professatqe

System Variables

  • HPC_PROFESSATQE_DIR - installation directory
  • HPC_PROFESSATQE_BIN - execution program directory
  • HPC_PROFESSATQE_LIB - library directory





Citation

If you publish research that uses ProfessAtQE you must cite it as follows:

Valentin V. Karasiev, Travis Sjostrom, and S.B. Trickey, "Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso" Computer Physics Communications 185 (2014) 3240–3249