Full in phase finite difference algorithm for differential equations in quantum chemistry

DOI10.1007/s10910-020-01125-2zbMath1440.65285OpenAlexW3016645306MaRDI QIDQ2184363

Jun Luo, Zhen Zhao, Chia-Liang Lin, Theodore E. Simos

Publication date: 28 May 2020

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-020-01125-2

zbMATH Keywords

initial value problemsSchrödinger equationphase-lagsymmetrichybridmultistepderivative of the phase-lagoscillating solution

Mathematics Subject Classification ID

Numerical methods for initial value problems involving ordinary differential equations (65L05) Applications to the sciences (65Z05)

Related Items (13)

A new finite difference method with optimal phase and stability properties for problems in chemistry ⋮ New FD methods with phase-lag and its derivatives equal to zero for periodic initial value problems ⋮ A new method with vanished phase-lag and its derivatives of the highest order for problems in quantum chemistry ⋮ A new FinDiff numerical scheme with phase-lag and its derivatives equal to zero for periodic initial value problems ⋮ Exponential fitting for interpolation of oscillatory functions. A numerical approach ⋮ Complete in phase method for problems in chemistry ⋮ Two-step method with vanished phase-lag and its derivatives for problems in quantum chemistry: an economical case ⋮ Numerical computation of the coefficients in exponential fitting ⋮ A new economical method with eliminated phase-lag and its derivative for problems in chemistry ⋮ A new method with improved phase-lag and stability properties for problems in quantum chemistry - an economical case ⋮ An economical two-step method with improved phase and stability properties for problems in chemistry ⋮ A new improved economical finite difference method for problems in quantum chemistry ⋮ Phase fitted method for quantum chemistry problems

Uses Software

• EXPFIT4
• LaTeX

Cites Work

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