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OpenMX

Open Materials EXplorer (OpenMX) is a pseudopotential based , solid-state Density Functional Theory code using confied numerical orbitals, by the group  Dr. Taisuke Ozaki. The strength of the code lies in O(N) divide-and-conquer methods that allow for treatment of larger periodic systems and clusters. Efficient EF and BFGS geometry optimizations, electronic transport computations and other are implemented.

A large database of pseudopotentials and optimized numerica orbitals for most of the chemical elements is available on the code's website. The installation on Grex includes ADPACK for generation of custom pseudopotentials and numerical orbitals.

For more information, visit http://www.openmx-square.org