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OpenMX (Open source package for Material eXplorer) is a software package for
nano-scale material simulations based on density functional theories (DFT),
norm-conserving pseudopotentials, and pseudo-atomic localized basis functions.
The methods and algorithms used in OpenMX and their implementation are carefully
designed for the realization of large-scale ab initio electronic structure
calculations on parallel computers based on the MPI or MPI/OpenMP hybrid
parallelism. The efficient implementation of DFT enables us to investigate
electronic, magnetic, and geometrical structures of a wide variety of materials
such as biological molecules, carbon-based materials, magnetic materials, and
nanoscale conductors. Systems consisting of 1000 atoms can be treated using the
conventional diagonalization method if several hundreds cores on a parallel
computer are used. Even ab initio electronic structure calculations for systems
consisting of more than 10000 atoms are possible with the O(N) method
implemented in OpenMX if several thousands cores on a parallel computer are
available. Since optimized pseudopotentials and basis functions, which are well
tested, are provided for many elements, users may be able to quickly start own
calculations without preparing those data by themselves. Considerable
functionalities have been implemented for calculations of physical properties
such as magnetic, dielectric, and electric transport properties. Thus, we expect
that OpenMX can be a useful and powerful theoretical tool for nano-scale
material sciences, leading to better and deeper understanding of complicated and
useful materials based on quantum mechanics.
WWW: http://www.openmx-square.org/
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