Section: New Results

Adaptive Algorithms for Orbital-Free Density Functional Theory

Participants : Francois Rousse, Stephane Redon.

Our Orbital-Free Density Functional Theory (OF-DFT) program has been enriched and improved. Its accuracy has been demonstrated just like in he work of [79] : by comparison with the PROFESS software [47] of energies and relaxed geometries of several aluminium clusters. An incremental version has been developed and tested: it can be tuned smoothly from fast and approximative to slow and precise. We have shown that for cases where few particles positions have changed, like in an adaptively restrained dynamical [23], the update of electronic density is faster with the adaptive version.

A SAMSON App computing electronic energies through Orbital-Free DFT has been released for SAMSON 0.6.0. It is a light version, with only one optimization algorithm and no adaptive version. The parallel implementation is available for most operating systems. Another SAMSON App is being developed to generate the input files of PROFESS, our reference software for OF-DFT.