Quantum ESPRESSO

Fast plane wave periodic DFT + great GUI
Build, optimize, band structures, DOS
Out of the box binaries Windows, Mac, Linux

See Application Areas
or Try the Amsterdam Modeling Suite!

Quantum ESPRESSO

Plane-wave periodic DFT

Quantum ESPRESSO is an open-source plane-wave periodic DFT code, the active development of which is coordinated by the Quantum ESPRESSO foundation. The SCM team has built binaries for single-node Windows, Mac & Linux, which you can download & use straight from the Graphical User Interface. With our 2018 release of the Amsterdam Modeling Suite (AMS2018) we ship Quantum ESPRESSO 6.3 binaries for Windows, MacOS & Linux.

CPMD in QE

The GUI makes getting started with Quantum ESPRESSO a breeze: it will download and install the binaries and pseudopotentials for you. Furthermore the GUI supports building structures, running & visualizing geometry optimizations, band structures, and (partial) DOS. There is also support for Car-Parrinello MD (CPMD).
Future projects include phonons, electron-phonon coupling and other properties. Let us know which features are of most interest to you!

Within the Amsterdam Modeling Suite it is also easy to switch between Quantum ESPRESSO and any of our other modules, such as the atomic orbital-based periodic DFT code BAND.

See the tutorials

Plane waves vs. atomic-orbital based periodic DFT

Plane-wave periodic codes such as Quantum ESPRESSO are usually fast for dense many-electron systems by virtue of the pseudopotential or projector-augmented wave approximation. This is why SCM started developing GUI support for it, while still continuing the development of our own AO-based periodic DFT code BAND.

The atom-centered basis functions ansatz in BAND offers a number of interesting features which complement speedy plane-wave calculations:

  • Compare clusters with slabs using the same basis set
  • Easy analysis of orbital & densities (pDOS, fat bands, COOP, MOs, …)
  • No pseudopotential approximations – basis sets for all elements, all-electrons
  • Core electron properties: EPR, core holes, …
  • True 1D and 2D periodicity (surface polarization, electric fields, …)
  • Modern xc functionals: SCAN, MN15-L, HSE06, GLLB-sc, D3(BJ), …
  • Self-consistent NEGF, including gate & bias potential, spin transport
  • Fully self-consistent spin-orbit coupling (SCF, not perturbative as in plane-wave codes)
Try the ADF Modeling Suite yourself!