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.

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  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 (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 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 L_2,3-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

  • • • Total Energy and Forces
      • Phonons
      • Reference: G. Marini, M. Calandra: Phys. Rev. B 104, 144103

  (Last updated November 2024)