Quantum ESPRESSO

Quantum ESPRESSO
Name	Quantum ESPRESSO
Title	Quantum ESPRESSO
Developer	International Centre for Theoretical Physics, École Polytechnique Fédérale de Lausanne, Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali, Cineca, SISSA, Max Planck Society
Released	2007
Programming language	Fortran, C
Operating system	Unix-like
Genre	Electronic-structure calculation
License	GNU General Public License

Quantum ESPRESSO is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling based on density-functional theory. The package is widely used by researchers affiliated with institutions such as Massachusetts Institute of Technology, University of Cambridge, University of Oxford, Stanford University, and University of Tokyo and in projects associated with laboratories like Lawrence Berkeley National Laboratory and Oak Ridge National Laboratory. It interoperates with community tools and standards developed at organizations including European Commission initiatives and collaborations with research centers like CERN and Argonne National Laboratory.

Overview

Quantum ESPRESSO provides plane-wave pseudopotential methods enabling simulations of crystalline solids, surfaces, and nano-structures commonly studied at California Institute of Technology, ETH Zurich, University of California, Berkeley, Imperial College London, and University of Illinois Urbana-Champaign. The suite integrates modules for ground-state calculations, phonons, response functions, and molecular dynamics used by scientists from Max Planck Society, National Institute of Standards and Technology, Los Alamos National Laboratory, Riken, and Tokyo Institute of Technology. It interfaces with databases and projects such as Materials Project, NOMAD Laboratory, OpenKIM, Citrine Informatics, and EWG collaborations.

History and Development

Development roots trace to collaborations among groups at SISSA, INFM, CNR, CINECA, EPFL, and other European centers active in the late 1990s and early 2000s, alongside influences from codes at Princeton University, University of Minnesota, and University of Barcelona. Major releases incorporated contributions from researchers associated with Harvard University, University of Pennsylvania, Columbia University, and University of Rome La Sapienza. Development has been shaped by community events and workshops hosted by ICTP, European Research Council funded projects, and thematic networks such as MaX (Materials design at the eXascale). Governance evolved through steering committees involving representatives from CINECA, SISSA, EPFL, ICSC, and national supercomputing centers like PRACE and XSEDE.

Features and Architecture

The suite includes components for self-consistent-field calculations, structural optimization, and phonon dispersion using density-functional perturbation theory, developed by teams at SISSA, EPFL, CINECA, CNR, and CNR-ISM. Its modular architecture allows integration with pseudopotential libraries maintained by PSLibrary, groups at Stony Brook University, University of Vienna, University of Florida, and efforts linked to FHI-aims and GPAW developers. Parallelization strategies exploit MPI implementations such as OpenMPI, MPICH, and hardware provided by centers like Oak Ridge National Laboratory, National Energy Research Scientific Computing Center, and MareNostrum. Interfacing and workflow tools connect to ecosystem projects like ASE, VASP, ABINIT, Wannier90, Yambo, LAMMPS, Quantum Monte Carlo teams, and data platforms hosted by NIST and DOE.

Applications and Use Cases

Researchers at University of California, San Diego, Yale University, Princeton University, Brown University, and Duke University use the code for band-structure calculations, phonon spectra, dielectric properties, and surface reconstructions. Industrial and national labs such as Siemens, BASF, Shell, EDF, NASA, and Toyota have utilized it in studies of catalysts, batteries, photovoltaics, and superconductors alongside academic projects at MIT, Caltech, ETH Zurich, Sorbonne University, and University of Toronto. Cross-disciplinary applications link to work in nanotechnology at IBM Research, spintronics research at Hitachi, and materials discovery initiatives coordinated with DARPA and EU Horizon projects.

License and Distribution

Quantum ESPRESSO is distributed under the GNU General Public License, aligning its release model with other open-source scientific codes from institutions such as Free Software Foundation, Open Source Initiative, Debian Project, and software repositories used by GitHub, GitLab, and Bitbucket. Binary builds and optimized versions are packaged for high-performance systems managed by centers like CINECA, PRACE, XSEDE, NERSC, and cloud providers partnered by Microsoft Research and Amazon Web Services research programs. License and distribution practices mirror collaborative frameworks seen in projects like Linux Kernel and community codes from Los Alamos National Laboratory.

Community and Governance

The project is supported by a distributed developer community including contributors from CINECA, SISSA', EPFL, Max Planck Society, Università di Roma, Università di Modena e Reggio Emilia, and universities such as University of Lisbon, University of Warsaw, Kyoto University, Seoul National University, and Peking University. Governance involves steering and technical committees with participation from funding agencies like European Research Council, National Science Foundation, PRACE, and national ministries represented by institutions including CNR and CNRS. Training and outreach occur through summer schools organized with ICTP, workshops at APS and MRS meetings, and tutorials at conferences like ICMS and E-MRS.

Performance and Validation

Performance benchmarking and validation efforts engage supercomputing facilities such as Oak Ridge Leadership Computing Facility, NERSC, PRACE, CSCS, and CINECA where scalability and accuracy are assessed in comparison with codes like VASP, ABINIT, WIEN2k, FHI-aims, and QE-adjacent tools. Validation campaigns reference experimental databases and collaborations with standards bodies such as NIST, synchrotron facilities like ESRF, APS, Diamond Light Source, and neutron sources like ILL and SNS to ensure fidelity of calculated properties. Continuous integration and benchmarking pipelines mirror practices from Travis CI, Jenkins, and testing frameworks employed across computational materials science.

Category:Free and open-source software