SQDFT: Spectral Quadrature Density Functional Theory

SQDFT is a code for performing high-temperature Born-Oppenheimer Quantum Molecular Dynamics (QMD) in the framework of Kohn-Sham Density Functional Theory (DFT). While applicable at any temperature, the SQDFT code is most efficient at high temperature where the Fermi-Dirac distribution becomes smoother and density matrix becomes correspondingly more localized. SQDFT employs the O(N) infinite-cell Clenshaw-Curtis Spectral Quadrature (SQ) method, a technique that is applicable to metallic as well as insulating systems, is highly parallelizable to hundreds of thousands of processors, becomes increasingly efficient with increasing temperature, and provides results corresponding to the infinite crystal without the need of Brillouin zone integration.

SQDFT Github Page