Family of phase fitted 3-step second-order BDF methods for solving periodic and orbital quantum chemistry problems

In this paper, we introduce a novel series of second-order Backward Differentiation Formulas (BDFs) specifically designed to address phase-lag and its first derivative in the numerical resolution of Initial Value Problems (IVPs) with orbital solutions. Our methodology commences with an in-depth anal...

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Veröffentlicht in:	Journal of mathematical chemistry 2024, Vol.62 (6), p.1223-1250
Hauptverfasser:	Saadat, Hosein, Kiyadeh, Sanaz Hami Hassan, Karim, Ramin Goudarzi, Safaie, Ali
Format:	Artikel
Sprache:	eng
Schlagworte:	Boundary value problems Chemistry Chemistry and Materials Science Derivatives Math. Applications in Chemistry Mathematical analysis Phase lag Physical Chemistry Quantum chemistry Review Theoretical and Computational Chemistry Truncation errors
Online-Zugang:	Volltext
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