Last Update:2021/05/20

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OpenMX Ver. 3.9 has been tested on the following machines: Intel Xeon clusters, AMD EPYC cluster, CRAY-XC40, Fujitsu FX100.

Core Developers

Taisuke Ozaki (Institute for Solid State Physics, The University of Tokyo)

Other contributors :

Target substance/model

Carbon-based materials, metals, interface structures, transition metal oxides, fluids, etc.

Physical quantities that can be computed
  • Total energy, force, stress, lattice constant (even under a finite pressure), internal coordinate
  • Charge density, (Non colinear) spin density
  • Reaction path, MD trajectory
  • Band structure, Fermi surface, (Partial) density of states
  • Electric polarization, Berry curvature, Wannier function, Chern number, Z2 topologocal invariant
  • Conductivity, eigenchannel, current density
  • X-ray photoelectron spectroscopy
  • Optical conductivity, dielectric function
  • Magnetic anisotropy energy, effective spin-spin coupling constant, spin texture in k-space

Density functional theory, localized basis function, pseudopotential method, Order-N method, nonequilibrium Green’s function, effective screening medium method, noncollinear density functional method, spin orbit coupling, NEB method, and localized Wannier function


Parallel computing by MPI and OpenMP is supported.

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Related keywords


The application’s greatest appeal
OpenMX is a first-principles software based on optimized localized basis function and pseudopotentials. It can perform fast and high-precision electron state calculations for a variety of material systems such as interfaces and solutions based on density functional theory. High-speed computation of molecular dynamics and structural optimization is possible for large-scale systems, and it also supports hybrid parallelization. The software supports extended functions, including the O(N) method, electric polarizability calculation based on Berry phase, effective screening medium method, NEB method, noncollinear magnetism, spin orbital coupling, Wannier function creation, and electric conduction calculation using nonequilibrium Green’s functions.