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. …

Taking advantage of vast hardware resources Read More »

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Most people have heard of the exponential function that maps an arbitrary real (or even complex) number x to but what happens if x is not a number but a matrix? Does the expression with a square matrix even make …

Matrix exponentiation – what’s that? Read More »

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…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 »

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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 »

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