about

what can QE do

Quantum ESPRESSO runs on many different architectures, ranging from the most powerful parallel machines to workstations and PCs.

Ground-state calculations

Structural Optimization, molecular dynamics, potential energy surfaces

Electrochemistry and special boundary conditions

Response properties (DFPT)

Spectroscopic properties

Quantum Transport

Constrained DFPT with Two Chemical Potentials to simulate photoexcited insulators

Ground-state calculations

  • Self-consistent total energies, forces, stresses, Kohn-Sham orbitals;
  • Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves);
  • Many 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: Grimme’s D2 and D3, Tkatchenko-Scheffler, XDM (exchange-hole dipole moment), nonlocal VdW functionals (vdw-DF);
  • Hubbard U (DFT+U, DFT+U+V);
  • Berry’s phase polarization;
  • Noncollinear magnetism, spin-orbit coupling;

Structural Optimization, molecular dynamics, potential energy surfaces

  • GDIIS with quasi-Newton BFGS preconditioning;
  • Damped dynamics;
  • Car-Parrinello Molecular Dynamics (CP package);
  • Born-Oppenheimer Molecular Dynamics (PWscf package):
  • Nudged Elastic Band (NEB) method;

Electrochemistry and special boundary conditions

  • Effective Screening Medium (ESM) method;
  • ESM-RISM method;
  • Environment effects with the Environ plug-in;

Response properties (DFPT)

  • 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 and related properties with EPW;
  • 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);
  • Magnetic excitations (TurboMagnon package);

Spectroscopic properties

  • K-edge, L1 and L2,3-edge X-ray Absorption Spectra (XSpectra package);
  • Time-Dependent Density Functional Perturbation Theory (TurboTDDFT package);
  • Electron energy-loss spectroscopy (TurboEELS package);
  • Electronic excitations with Many-Body Perturbation Theory (GWL package);
  • Electronic excitations with Many-Body Perturbation Theory, using the YAMBO package;
  • Koopman’s compliant functionals (KCW 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;

Constrained DFPT with Two Chemical Potentials to simulate photoexcited insulators