Phase-fitting, singularly P-stable, cost-effective two-step approach to solving problems in quantum chemistry with vanishing phase-lag derivatives up to order 6

被引:7
作者
Lin, Chia-Liang [1 ,2 ]
Simos, T. E. [3 ,4 ,5 ,6 ]
机构
[1] Huzhou Univ, Huzhou 313000, Zhejiang, Peoples R China
[2] Natl & Kapodistrian Univ Athens, Gen Dept, Euripus Campus, Athens 34400, Greece
[3] China Med Univ, Taichung, Taiwan
[4] Gulf Univ Sci & Technol, Ctr Appl Math & Bioinformat, West Mishref 32093, Kuwait
[5] Neijiang Normal Univ, Data Recovery Key Lab Sichuan Prov, Dongtong Rd 705, Neijiang 641100, Peoples R China
[6] Democritus Univ Thrace, Dept Civil Engn, Sect Math, Xanthi, Greece
关键词
Phase-lag; Derivative of the phase-lag; Initial value problems; Oscillating solution; Symmetric; Hybrid; Multistep; Schrodinger equation; RUNGE-KUTTA METHODS; INITIAL-VALUE PROBLEMS; EXPONENTIAL-FITTED METHODS; NOUMEROV-TYPE METHOD; NUMEROV-TYPE METHOD; ONE-STEP METHODS; NUMERICAL-SOLUTION; NYSTROM METHODS; OBRECHKOFF METHODS; SCHRODINGER-EQUATION;
D O I
10.1007/s10910-023-01461-z
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A phase-fitting approach allows vanishing for not only the phase lag but also its first, second, third, fourth, fifth, and sixth derivatives to be considered. The new technique is dubbed economical method because it uses the maximum possible algebraic order (AOR) while simultaneously performing the fewest possible function evaluations (FEvs). The formula for this innovative method is PF6DPFN2SPS. The proposed technique is P-Stable (i.e. infinitely periodic). The proposed approach can be used to solve a variety of problems with periodic and/or oscillating solutions. To address the intractable nature of Schrodinger-type coupled differential equations in quantum chemistry, we adopted this unique approach. The new strategy is classified as a economic algorithm since it uses 5FEvs at each step to achieve a 12AOR.
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页码:1414 / 1452
页数:39
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