Electronic wave propagation with Mathematica

DOI10.1016/S0010-4655(00)00196-XMaRDI QIDQ5932760zbMATH OpenOpenAlexWikidataFDO

Authors P. E. Falloon, Jingbo B. Wang

Publication date 25 February 2002

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/s0010-4655(00)00196-x

zbMATH Keywords

Chebyshev expansion schemeelectronic wave propagationMathematicapotential scatteringpropagation operatortime dependent Schrödinger equationwavefunction splitting algorithm

Mathematics Subject Classification ID

NLS equations (nonlinear Schrödinger equations) (35Q55) Spectral, collocation and related methods for initial value and initial-boundary value problems involving PDEs (65M70) Symbolic computation and algebraic computation (68W30)

Review text

A highly accurate and effective scheme for solving the time dependent Schrodinger equation is implemented using Mathematica. The present code named Chebyshev.m achieves a precision of one part in \(10^{-17}\), which is found to be independent of time steps. With a new wavefunction splitting algorithm and a more efficient method for evaluating transmission coefficients, the improved code requires considerably less CPU time than reported in the authors' previous paper [Phys. Rev. A 57, 3554 (1998)]. Further, implementation in Mathematica allows the code to be used in a cohesive and interactive environment which is nevertheless computationally powerful. The interactive nature of this environment also makes the functions in this package suitable for use in undergraduate laboratories, where ``real life potentials could be easily studied. It is an important and meanigful addition to the electronic wave propogation literature.

Recommendations

• Solving the time-dependent Schrödinger equation with absorbing boundary conditions and source terms in \texttt{Mathematica 6.0}
• A Mathematica program for the two-step twelfth-order method with multi-derivative for the numerical solution of a one-dimensional Schrödinger equation
• SOLVING THE SCHRÖDINGER EQUATION FOR BOUND STATES WITH MATHEMATICA 3.0
• The programming of numerical solution of Schrödinger equation by difference-time domain method
• A comparison of different propagation schemes for the time dependent Schrödinger equation

Cites work

• A high-order accuracy method for numerical solving of the time-dependent Schrödinger equation
• An asymptotic wavefunction splitting procedure for propagating spatially extended wavefunctions: Application to intense field photodissociation of \(H^ +_ 2\)
• scientific article; zbMATH DE number 587640 (Why is no real title available?)

Cited in

(4)

• Solving the time-dependent Schrödinger equation with absorbing boundary conditions and source terms in \texttt{Mathematica 6.0}
• Eigenvalue spectrum of the spheroidal harmonics: a uniform asymptotic analysis
• SOLVING THE SCHRÖDINGER EQUATION FOR BOUND STATES WITH MATHEMATICA 3.0
• A Mathematica package for calculation of planar channeling radiation spectra of relativistic electrons channeled in a diamond-structure single crystal (quantum approach)

Describes a project that uses

Uses Software

• Chebyshev.m
• Mathematica

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