Phase fitted algorithm for problems in quantum chemistry

DOI10.1007/S10910-020-01142-1zbMath1448.81484OpenAlexW3035910771MaRDI QIDQ2201016

Marina A. Medvedeva, Theodore E. Simos

Publication date: 24 September 2020

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

Full work available at URL: https://doi.org/10.1007/s10910-020-01142-1

zbMATH Keywords

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

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Oscillation, zeros of solutions, mean value theorems, etc. in context of PDEs (35B05) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55) Initial value problems for linear higher-order PDEs (35G10)

Related Items (5)

Efficient FinDiff algorithm with optimal phase properties for problems in quantum chemistry ⋮ New FD scheme with vanished phase-lag and its derivatives up to order six for problems in chemistry ⋮ A new algorithm with eliminated phase-lag and its derivatives up to order five for problems in quantum chemistry ⋮ A finite difference method with zero phase-lag and its derivatives for quantum chemistry problems ⋮ A finite difference method with phase-lag and its derivatives equal to zero for problems in chemistry

Uses Software

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