what can QE do

• • Ground-state calculations
  • Structural Optimization, molecular dynamics, potential energy surfaces
  • Electrochemistry and special boundary conditions
  • Response properties (DFPT)
  • Spectroscopic properties
  • Quantum Transport
  • Platforms

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);
• 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;
• Meta-Dynamics, using the PLUMED plug-in.

Electrochemistry and special boundary conditions:

• Effective Screening Medium (ESM) 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;
• 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);
• 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.

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.

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.
Quantum ESPRESSO can be compiled for CPU or GPU.

(Last updated June 5, 2021)