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Condensed Matter / DFT
Quantum ESPRESSO v7.x
Electronic Structure Suite
Quantum ESPRESSO (QE) is one of the most widely used open-source suites for density-functional theory (DFT) calculations and materials modeling. Built on plane-wave basis sets and pseudopotentials, it is the tool of choice for computing ground-state energies, phonon dispersions, band structures, and molecular dynamics of crystalline and disordered materials.
Quantum ESPRESSO is distributed as Fortran/C source code. Download from the official site and compile with MPI and BLAS/LAPACK for best performance. Many HPC clusters have it pre-installed.
Key Features
PWscf (pw.x)
Core DFT engine for self-consistent ground-state calculations using plane waves and pseudopotentials.
PHonon (ph.x)
Density-functional perturbation theory for phonon dispersions, electron-phonon coupling, and Raman/IR spectra.
Band Structure
bands.x post-processor for computing and plotting electronic band structures along high-symmetry paths.
Pseudopotentials
Supports norm-conserving, ultrasoft, and PAW pseudopotentials with the Standard Solid-State Pseudopotentials (SSSP) library.
MPI Parallelism
Highly scalable across k-points, plane waves, and bands — runs efficiently from laptop to supercomputer.
ENVIRON
Implicit solvation model for surfaces and molecules in electrolyte environments.
What It's Used For
- Computing ground-state electronic structure of crystals and molecules
- Calculating phonon dispersion curves and vibrational spectra
- Predicting band gaps and density of states for materials design
- Ab initio molecular dynamics (Car-Parrinello and Born-Oppenheimer)
- Charge density and electrostatic potential maps