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An Exceedingly Effective and Inexpensive Two-Step, Fourteenth-Order Phase-Fitting Method for Solving Quantum Chemical Issues

JOURNAL OF MATHEMATICAL CHEMISTRY(2024)

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摘要
In order to get rid of the phase-lag and its first, second, third, fourth, and fifth derivatives, a phase-fitting method might be applied. The new strategy, called the economical method , maximizes algebraic order ( AOR ) while minimizing function evaluations ( FEvs ). Equation PF 5 DPFN 142 SPS describes the unique method. An infinitely periodic P-Stable technique is suggested. The proposed method is applicable to numerous problems with periodic and/or oscillatory solutions. In quantum chemistry, this novel approach was used to address the challenging problem of Schrödinger-type coupled differential equations. It is an economic algorithm because each step of the new method only costs 5 FEvs to carry out. This helps us to improve our existing condition significantly by achieving an AOR of 14.
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关键词
Phase-lag,Derivative of the phase-lag,Initial value problems,Oscillating solution,Symmetric,Hybrid,Multistep,Schrödinger equation,65L05
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