Linkage to other tools

Linkage to other tools is summarized here.

• Trial use

  Some of you might want the quick trial use of OpenMX. The following is one of such tools.

  • MateriApps LIVE!:
    http://ma.cms-initiative.jp/en/whats-materiapps/try_apps/about-materiapps-live?set_language=en

    MateriApps LIVE! offers an environment where one can try out computational materials science simulation freely, using a notebook PC, etc. All environment required to begin tutorials, such as MateriApps applications, OS (Debian GNU/Linux), editors, and visualization tools, is provided in a USB memory stick. Since OpenMX is available as one of simulation tools in MateriApps LIVE!, you might be able to consider MateriApps LIVE! as an environment for the trial use of OpenMX.

• Binary distribution

  The binary distribution of OpenMX on LINUX environments is available as follows.

  • Debian: https://packages.debian.org/search?keywords=openmx
  • Ubuntu: https://launchpad.net/ubuntu/+source/openmx

• Visualization in genral

  OpenMX generates cube, md, xyz, xsf, axsf, and cif files. These files can be visualized by many software. The following is some of them.

  • XCrySDen: http://www.xcrysden.org/

  • VESTA: http://jp-minerals.org/vesta/en/

• Analysis of molecular dynamics simulations

  You might want to analyze the trajectory generated by molecular dynamics simulations in OpenMX. The following is one of such tools.

  • ASAP: http://www.mch.rwth-aachen.de/

• Thermoelectric properties

  Based on electronic transport calculations by the NEGF method in OpenMX, you might want to analyze thermoelectric properties. The following is one of such tools.

  • QTWARE: http://www.rs.tus.ac.jp/takahiro/QTWare.html

• Physical properties derived from Wannier functions

  Maximally localized Wannier functions can be utilized to efficiently and accurately calculate a wide variety of physical properties. OpenMX provides an interface with an post processing code: Wannier90.

  • Wannier90: http://wannier.org/

    The post processing code enables us to constructs maximally localized Wannier functions using results from a first-principles SCF calculation, and calculates physical properties such as Wannier projected DOS and bandstructure, Fermi surface, Berry phase related properties (anomalous Hall conductivity, optical conductivity, and orbital magnetization), and thermoelectric properties. See the details for the section 'Interface with Wannier90'.