Numerical computation of molecular integrals via optimized (vectorized) FORTRAN code

What is it about?

The calculation of molecular properties based on quantum mechanics is an area of fundamental research whose horizons have always been determined by the power of state-of-the-art computers. A computational bottleneck is the numerical calculation of the required molecular integrals to sufficient precision. Herein, we present a method for the rapid numerical evaluation of molecular integrals using optimized FORTRAN code generated by Maple. The method is based on the exploitation of common intermediates and the optimization can be adjusted to both serial and vectorized computations.

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Photo by Markus Spiske on Unsplash

Photo by Markus Spiske on Unsplash

Why is it important?

Using computer algebra, we can tailor volumes of optimized number crunching code that are impossible for a human being to even fathom, for various computational platforms by which to achieve computational tour-de-forces.

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