
Supercomputers are able to perform a huge number of operations per second. But having a powerful machine is not the only ingredient for short execution times – the software has to be optimized and has to exploit all available resources. …
…there is a very simple solution to this this problem: Take one of the most powerful computers in the world and let it do all calculations for you. In the twinkling of an eye, it can perform more arithmetic operations …
When a mathematician is not good at mental arithmetic,… Read More »
Project reference: 2014 The deMon2k (density of Montréal) [1] is a software package for density functional theory (DFT) calculations. It uses the linear combination of Gaussian-type orbital (LCGTO) approach for the self-consistent solution of the Kohn-Sham (KS) DFT equations. RT-TDDFT …
Matrix exponentiation on GPU for the deMon2k code Read More »