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)
Quantum ESPRESSO 7.6 – New Features, Improvements and Bug Fixes
What’s New in Quantum ESPRESSO 7.6
Quantum ESPRESSO 7.6 introduces substantial improvements to its electronic-structure and phonon calculation capabilities. This release brings an updated EPW package, expanded GPU acceleration options, additional exchange-correlation functional support, and several performance enhancements. It also resolves a number of issues affecting phonon calculations, response functions, and other computational workflows.
New Features and Enhancements
1. EPW 6.1: Extended Capabilities and GPU Acceleration
The EPW package has been upgraded to version 6.1, introducing several important improvements:
- GPU acceleration: Computational workloads can now be offloaded to GPUs using CUDA, OpenACC, and OpenMP.
- Enhanced parallel execution: A two-level parallelization strategy is available through image and pool parallelism, covering both coarse and fine grids.
- DFPT+U compatibility: EPW now supports calculations involving Density Functional Perturbation Theory combined with Hubbard U corrections.
- LSDA support: Calculations based on the Local Spin Density Approximation are now supported.
2. Improved Exchange-Correlation and Pseudopotential Support
Several additions expand the range of available computational methods and functionals:
- Nonlinear Core Corrections (NLCC) are now supported for norm-conserving pseudopotentials when using meta-GGA functionals. (Marc Slot and Pietro Delugas)
- ONCV pseudopotentials can now be used with the r²SCAN functional through a model atomic kinetic energy density approach. (Marc Slot)
- The BEEF van der Waals functional is now accessible through LibXC under the functional identifier
BEEF_LXC. (A. Fonari) - A new van der Waals density functional, vdW-DF3-mc, has been introduced for molecular crystal calculations, based on the work of T. Jenkins, K. Berland, and T. Thonhauser (Physical Review B, 112, 235121, 2025).
3. Updates to Dielectric Response Calculations
The eps_calc functionality in PP/epsilon has been extended to incorporate symmetry operations and contributions from nonlocal pseudopotentials. This improvement enables the use of ultrasoft pseudopotentials (USPP) and PAW datasets.
Users should be aware that calculations involving nonlocal pseudopotentials, including ONCV, may produce different numerical results compared with previous versions, with improved accuracy in the affected cases.
4. Build System and GPU Performance Improvements
- Autoconf-based builds now support out-of-tree compilation, allowing build files to be kept separate from the source directory. (Tommaso Gorni)
- The
lr_addusddensroutine has received performance optimizations and GPU porting improvements. (Giannis Savva)
Bug Fixes and Performance Improvements
This version also addresses several issues identified in previous releases and improves the efficiency and reliability of various computational routines.
Phonon and Electron-Phonon Calculations
- Corrected a symmetry-related issue in
PH/elphon.f90that affected the output of electron-phonon matrix elements. - Restored proper stress calculations when meta-GGA exchange-correlation functionals are used. (Marc Slot and Pietro Delugas)
- Fixed a GPU-related phonon calculation issue occurring with a single k-point and a finite wave vector. (A. Dal Corso)
- Improved CPU performance during the initialization stage of
ph.xfor ultrasoft pseudopotential (USPP) and PAW calculations. - Optimized the calculation of effective charges in
ph.xfor both USPP and PAW cases.
Wannier and Response-Function Corrections
- Fixed a
gamma_onlyissue in thewrite_plotroutine ofpw2wannier90. (Jae-Mo Lihm) - Corrected a problem affecting Raman coefficient calculations based on second-order response theory, which had been present since version 7.4.1.
- Fixed the normalization of the Electron Localization Function (ELF) for calculations with
nspin=1. (Nicolas F. Barrera) - Resolved a restart-related bug in the Time-Dependent Density Functional Perturbation Theory (TDDFPT) codes. (Ermanno Botti)
