What can QE do


Ground-state calculations:

  • Self-consistent total energies, forces, stresses;
  • Kohn-Sham orbitals;
  • Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves);
  • Several exchange-correlation functionals: from LDA to generalized-gradient corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and hybrid functionals (PBE0, B3LYP, HSE);
  • VdW corrections (DFT-D) or nonlocal VdW functionals (vdw-DF);
  • Hubbard U (DFT+U);
  • Berry’s phase polarization;
  • Spin-orbit coupling and noncollinear magnetism.

Structural Optimization:

  • GDIIS with quasi-Newton BFGS preconditioning;
  • Damped dynamics.

Transition states and minimum energy paths

  • Nudged Elastic Band method;
  • Meta-Dynamics using the PLUMED plug-in.

Ab-initio molecular dynamics

  • Car-Parrinello Molecular Dynamics (CP package);
  • Born-Oppenheimer Molecular Dynamics (PWscf package).

Response properties (density-functional perturbation theory):

  • Phonon frequencies and eigenvectors at any wavevector;
  • Full phonon dispersions; inter-atomic force constants in real space;
  • Translational and rotational acoustic sum rules;
  • Effective charges and dielectric tensors;
  • Electron-phonon interactions;
  • Third-order anharmonic phonon lifetimes;
  • Infrared and (non-resonant) Raman cross-sections;
  • EPR and NMR chemical shifts using the QE-GIPAW package.

Spectroscopic properties:

  • K- and L1-edge X-ray Absorption Spectra (XSpectra package);
  • Time-Dependent Density Functional Perturbation Theory (TurboTDDFT package);
  • Electronic excitations with Many-Body Perturbation Theory using YAMBO package.
  • Electronic excitations with Many-Body Perturbation Theory using GWL package.

Quantum Transport:

  • Ballistic Transport ( PWCOND package);
  • Coherent Transport from Maximally Localized Wannier Functions using WanT code;
  • Maximally-localized Wannier functions and transport properties using WANNIER90 code.

Platforms:

    Runs on almost every conceivable current architecture (really! also cell phones and playstations): from large parallel machines (IBM SP and BlueGene, Cray XT, Altix, Nec SX) to workstations (HP, IBM, SUN, Intel, AMD) and single PCs running Linux, Windows, Mac OS-X, including clusters of 32-bit or 64-bit Intel or AMD processors with various connectivity (gigabit ethernet, myrinet, infiniband…). Fully exploits math libraries such as MKL for Intel CPUs, ACML for AMD CPUs, ESSL for IBM machines.
    GPU-enabled version available via the QE-GPU add-on package.

(Last updated Jan.27, 2014)