An efficient Chebyshev-Lanczos method for obtaining eigensolutions of the Schrödinger equation on a grid
anharmonic sextic oscillatorblock-Lanczos methodconvergenceeigenfunctionseigenvaluesHenon-Heiles potentialMalfliet-Tjon potentialMorse oscillatorSchrödinger equation
Particular ordinary differential operators (Dirac, one-dimensional Schrödinger, etc.) (34L40) Estimates of eigenvalues in context of PDEs (35P15) NLS equations (nonlinear Schrödinger equations) (35Q55) Numerical solution of eigenvalue problems involving ordinary differential equations (65L15) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)
The time-dependent Schrödinger equation (used in atomic and molecular physics) is considered. A grid method is developed to obtain its eigenvalues and eigenfunctions. It employs the block-Lanczos method with selective orthogonalization to a Chebyshev approximation of \(\exp(-H/ \Delta)\), \(\Delta\) is the range of eigenvalues of interest. With this choice a preferential convergence for the eigenvectors corresponding to the low-lying eigenvalues of \(H\) can be obtained. Accurate propagation in time is not required. The grid, Chebyshev, and Lanczos methods are reviewed. The method developed is applied to one-dimensional (the Malfliet-Tjon potential, the Morse oscillator, the anharmonic sextic oscillator), two-dimensional (the Henon-Heiles potential, the two coupled anharmonic oscillators), and three-dimensional (the isotropic three-dimensional harmonic oscillator, three coupled anharmonic oscillators) examples.
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