A Fourier method solution for the time dependent Schrödinger equation as a tool in molecular dynamics
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Publication:1050751
DOI10.1016/0021-9991(83)90015-3zbMath0513.65079OpenAlexW2157831252MaRDI QIDQ1050751
Publication date: 1983
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/0021-9991(83)90015-3
comparisontime dependent Schrödinger equationFourier methodphysical and chemical molecular phenomena
Spectral, collocation and related methods for boundary value problems involving PDEs (65N35) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Integral representations of solutions to PDEs (35C15) Partial differential equations of mathematical physics and other areas of application (35Q99) Applications to the sciences (65Z05)
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Cites Work
