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, using the D3Q package;
  • Infrared and (non-resonant) Raman cross-sections;
  • EPR and NMR chemical shifts, using the QE-GIPAW package.
  • Phonons for 2D heterostructures (reference)

Spectroscopic properties:

  • $K-$, $L_1$ and $L_{2,3}$-edge X-ray Absorption Spectra (XSpectra package);
  • Time-Dependent Density Functional Perturbation Theory (TurboTDDFT package);
  • Electronic excitations with Many-Body Perturbation Theory, using the YAMBO package;
  • Electronic excitations with Many-Body Perturbation Theory (GWL package).

Quantum Transport:

  • Ballistic Transport ( PWCOND package);
  • Coherent Transport from Maximally Localized Wannier Functions, using the WanT code;
  • Maximally-localized Wannier functions and transport properties, using the WANNIER90 code.
  • Kubo-Greenwood electrical conductivity using the KGEC code.


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.
The GPU-enabled development version is available here.

(Last updated April 11, 2018)