users

ecosystem

  • Externally distributed software using Quantum ESPRESSO code:
    • Environ: self-consistent continuum solvation model
    • i-Pi: a python interface for ab initio path integral molecular dynamics simulations
    • thermo_pw: Elastic constants, Vibrational properties in the Quasi-Harmonic Approximation
    • QE-GIPAW: EPR and NMR chemical shifts
    • WEST: Electronic excitations with Many-Body Perturbation Theory
    • KGEC: Kubo–Greenwood Electrical Conductivity (reference paper)
    • unfold-x: code for band unfolding, by Pietro Bonfa’.
  • External software that can either use QE as a quantum engine, or use QE output data for further processing
    • Schrodinger Materials Science Suite
    • Amsterdam Modeling Suite
    • AiiDA: Automated Interactive Infrastructure and Database for Computational Science
    • YAMBO: Electronic excitations with Many-Body Perturbation Theory
    • BerkeleyGW: Many-Body Perturbation Theory
    • QMCPACK: Quantum Monte Carlo calculations
    • ElaStic: Elastic Constants
    • XtalOpt: Evolutionary/Genetic Algorithm
    • USPEX: Evolutionary/Genetic Algorithm
    • CALYPSO: Crystal structure prediction via Particle Swarm Optimization
    • PHON: Phonon calculation using the Frozen-Phonon approach
    • phononpy: Phonon calculation using the Frozen-Phonon approach
    • WanT: Coherent Transport from Maximally Localized Wannier Functions
    • WANNIER90: Maximally-localized Wannier functions and transport properties
    • BoltzTraP: Calculation of transport properties
    • AMULET: Dynamical Mean Field Theory calculations
    • NanoTCAD ViDES: Simulation of nanostructured devices
    • LOBSTER: a local-orbital basis-set suite for extracting chemical information from plane-wave calculations
    • CRITIC2: Bader analysis, laplacian of density and potentials, non-covalent interaction plots and much more
    • BandUP: band unfolding code
  • Other QE resources found in external sites:
    • Virtual NanoLab (VNL) graphical user interface, a free product by QuantumWise
    • NanoHub
    • ATAT Thermodynamic modeling of alloys (order-disorder transition, phonons, special quasirandom structures, CALPHAD models, etc.)