OpenMX

OpenMX
Name	OpenMX
Developer	National Institute for Materials Science, Tohoku University, Osaka University
Released	2002
Programming language	Fortran (programming language), C (programming language)
Operating system	Linux, macOS, Microsoft Windows
License	GNU Lesser General Public License

OpenMX Open-source software for materials simulation used in computational condensed matter physics, materials science, and computational chemistry. Developed by researchers at institutions including National Institute for Materials Science, Tohoku University, and Osaka University, it enables first-principles calculations for electronic structure, magnetic properties, and transport phenomena. The package supports large-scale simulations on high-performance computing systems such as K computer, Fugaku, and traditional clusters at Lawrence Berkeley National Laboratory and Oak Ridge National Laboratory.

Overview

OpenMX is a package for performing ab initio calculations based on density functional theory, optimized for parallel execution on supercomputers like Fugaku and K computer. The codebase was initiated by groups at National Institute for Materials Science and expanded through collaborations with researchers from Tohoku University, Osaka University, University of Tokyo, and international partners such as Oak Ridge National Laboratory and Lawrence Berkeley National Laboratory. It addresses problems central to condensed matter physics and materials science, with applications in studies connected to experiments at facilities like Japan Synchrotron Radiation Research Institute and initiatives including the Materials Genome Initiative. The project has been presented at conferences such as the International Conference on Computational Materials Science and workshops organized by the Pacific Symposium on Biocomputing.

Features and Capabilities

OpenMX provides self-consistent field calculations for electronic structure using localized basis functions, enabling studies of systems from molecules studied in American Chemical Society meetings to solids analyzed in American Physical Society conferences. It supports spin-polarized calculations relevant to work by groups at Max Planck Society and Lawrence Livermore National Laboratory, and noncollinear magnetism investigations akin to efforts at Argonne National Laboratory. Capabilities include total energy and force evaluations used by researchers publishing in Physical Review Letters, Physical Review B, and Journal of Chemical Physics, as well as band structure and density of states analysis common in studies by teams at ETH Zurich and Stanford University.

Methodology and Algorithms

The code implements density functional theory methods with exchange-correlation functionals such as those from John P. Perdew and concepts tied to the Kohn–Sham equations developed by Walter Kohn and Lu Jeu Sham. It employs norm-conserving pseudopotentials inspired by approaches from Norman Troullier and Josef L. Martins, and basis sets comprising pseudo-atomic orbitals analogous to techniques used by researchers at Sandia National Laboratories and Los Alamos National Laboratory. Linear-scaling algorithms and divide-and-conquer strategies are implemented in ways comparable to methods from Giovanni Onida and groups at École Polytechnique Fédérale de Lausanne. For transport calculations, OpenMX uses Green’s function techniques akin to formalisms used in studies at IBM Research and Hitachi laboratories.

Implementation and Software Architecture

Written in Fortran (programming language) and C (programming language), the architecture is optimized for MPI-based parallelism used on systems maintained by National Center for Atmospheric Research and supercomputing centers such as Oak Ridge National Laboratory’s Leadership Computing Facility. It integrates linear algebra libraries like BLAS, LAPACK, and ScaLAPACK commonly used by developers at Argonne National Laboratory and supports FFT implementations similar to those used at National Energy Research Scientific Computing Center. The build and testing workflows align with practices from projects affiliated with GitHub-hosted scientific repositories and continuous integration paradigms promoted by European Organization for Nuclear Research collaborators.

Applications and Use Cases

Researchers employ the software to model catalytic processes of interest to teams at California Institute of Technology and Massachusetts Institute of Technology, to study magnetic textures investigated by groups at University of Cambridge and Max Planck Institute for Chemical Physics of Solids, and to simulate two-dimensional materials like those explored at Columbia University and University of Manchester. Materials design efforts tied to the Materials Project and high-throughput workflows in collaborations with Stanford University and Princeton University make use of OpenMX for electronic structure screening. Case studies include calculations relevant to experiments at RIKEN, device modeling comparable to research at NVIDIA Research, and ab initio molecular dynamics similar to work from Argonne National Laboratory and Brookhaven National Laboratory.

Development and Community

Development has been driven by academic groups from National Institute for Materials Science, Tohoku University, Osaka University, and contributors at institutions such as University of Tokyo, Nagoya University, and Kyoto University. User workshops and tutorials have been held in conjunction with conferences like the International Workshop on First-Principles Calculations and symposia organized by JSPS (Japan Society for the Promotion of Science). Collaborative projects have linked teams from Oak Ridge National Laboratory, Lawrence Berkeley National Laboratory, and Argonne National Laboratory, with publications appearing in outlets such as Journal of Chemical Theory and Computation and Computational Materials Science.

Licensing and Distribution

Distributed under the GNU Lesser General Public License, the software’s licensing enables academic and collaborative use consistent with policies at institutions like National Institute for Materials Science and university technology transfer offices at Tohoku University. Binary distributions and source packages are provided for operating systems including Linux, macOS, and Microsoft Windows, and are installed on supercomputers at centers such as Fugaku and K computer. The project’s dissemination strategy parallels distribution models used by other scientific codes associated with Materials Genome Initiative efforts and national research laboratories.

Category:Computational chemistry software Category:Density functional theory