Details

Autor(en) / Beteiligte

• Bao, Wei
• Lin, Chia-Liang
• Sun, Bin
• Simos, T. E.

Titel

Two-step, fourteenth-order, phase-fitting procedure with high efficiency and minimal cost for chemical problems

Ist Teil von

• Journal of mathematical chemistry, 2023-09, Vol.61 (8), p.1797-1823

Ort / Verlag

Cham: Springer International Publishing

Erscheinungsjahr

2023

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Using a phase-fitting method can get rid of the phase lag together with its first and second derivatives. The new technique has been dubbed the economical method since it uses the maximum algebraic order ( AOR ) while needing the minimum number of function evaluations ( FEvs ). This original strategy is represented by the formula PF 2 DPFN 142 SPS . The proposed approach is the endlessly periodic P-Stable method. The proposed procedure can be applied to many problems where periodic and/or oscillating solutions are present. The challenging problem of Schrödinger-type coupled differential equations in quantum chemistry was addressed by adopting this unique approach. The new strategy is called an economic algorithm since a 14 AOR can be achieved with only a 5 FEvs at each stage.