Efficient hybrid-symbolic methods for quantum mechanical calculations. 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.
Keywords for this software
References in zbMATH (referenced in 1 article )
Showing result 1 of 1.
- Scott, T. C.; Zhang, Wenxing: Efficient hybrid-symbolic methods for quantum mechanical calculations (2015)