open_grid.x

Electronic-Structure and Ab-Initio Molecular Dynamics Suite

Install

All systems
curl cmd.cat/open_grid.x.sh
Debian Debian
apt-get install quantum-espresso
Ubuntu
apt-get install quantum-espresso
image/svg+xml Kali Linux
apt-get install quantum-espresso
Fedora
dnf install quantum-espresso
Windows (WSL2)
sudo apt-get update sudo apt-get install quantum-espresso
Raspbian
apt-get install quantum-espresso
Dockerfile
dockerfile.run/open_grid.x

quantum-espresso

Electronic-Structure and Ab-Initio Molecular Dynamics Suite

Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). Features include: * Ground-state single-point and band structure calculations using plane-wave self-consistent total energies, forces and stresses * Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves) * Various 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) * Car-Parrinello and Born-Oppenheimer Molecular Dynamics * Structural Optimization including transition states and minimum energy paths * Spin-orbit coupling and noncollinear magnetism * Response properties including phonon frequencies and eigenvectors, effective charges and dielectric tensors, Infrared and Raman cross-sections, EPR and NMR chemical shifts * Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS) and electronic excitations