Download Quantum ESPRESSO 6.8 materials modeling

August 16, 2021| Chemist
Download Quantum ESPRESSO

Quantum ESPRESSO free download software for electronic-structure calculations and materials modeling in quantum and computational chemistry. quantum espresso source code has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

In the Quantum Espresso software , there are three types of computing: Pwscf, Phonon and PostProc.

What Quantum ESPRESSO can do:

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

Download Quantum ESPRESSO


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Categories: Chemistry Software

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