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:
- 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 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;
(Last updated June 2022)