Efficient hybrid-symbolic methods for quantum mechanical calculations

What is it about?

We present hybrid symbolic-numerical tools to generate optimized numerical code for rapid prototyping and fast numerical computation starting from a computer algebra system (CAS) and tailored to any given quantum mechanical problem. Although a major focus concerns the quantum chemistry methods of H. Nakatsuji which has yielded successful and very accurate eigensolutions for small atoms and molecules, the tools are general and may be applied to any basis set calculation with a variational principle applied to its linear and non-linear parameters.

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Why is it important?

This shows the fantastic potential in using a computer algebra system like Maple to generate optimized code for intense calculations.

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