RESCUF08

RESCUF08 is an electronic structure code based on Kohn-Sham density funcitonal theory and the non-equilibrium Keldysh Green function formalism. It originates from an effort to redesign and merge both RESCU(MAT) and Nanodcal, combining the large scale capabilities of the first and the general applicability of the second. In time, it will encompass and surpass both pieces of software. At the moment, it is a powerful force and stress calculators, reaching several time the efficiency of RESCUMAT, even for relatively small computational resources (100-1000 cores). 

 

RESCUF08's computational core is written in modern Fortran (2008 standard, hence the name), an efficient language developed for computational scientists. We have developed the Python interface RESCUPY around it, which allows creating input files and reading and plotting results using the familiar scripting language. RESCUPY may then be use to interface with various third party codes like LAMMPS and ASE. This can be illustrated as follows. 

 

 

 

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