an:06626934
Zbl 1344.81028
Scott, T. C.; Zhang, Wenxing
Efficient hybrid-symbolic methods for quantum mechanical calculations
EN
Comput. Phys. Commun. 191, 221-234 (2015).
00358856
2015
j
81-04 81V55
quantum chemistry; symbolic manipulation; efficient code generation; basis sets; Maple; macrofort; Matlab; Scilab
Summary: 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.