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)
