Abstract
A propagation method for the time dependent Schrödinger equation was studied leading to a general scheme of solving ode type equations. Standard space discretization of time-dependent pde’s usually results in system of ode’s of the form
where G is a operator (matrix) and u is a time-dependent solution vector. Highly accurate methods, based on polynomial approximation of a modified exponential evolution operator, had been developed already for this type of problems where G is a linear, time independent matrix and s is a constant vector. In this paper we will describe a new algorithm for the more general case where s is a time-dependent r.h.s vector. An iterative version of the new algorithm can be applied to the general case where G depends on t or u. Numerical results for Schrödinger equation with time-dependent potential and to non-linear Schrödinger equation will be presented.
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Alvermanna, A., Fehskeb, H.: High-order commutator-free exponential time-propagation of driven quantum systems. J. Comput. Phys. 230(15), 5930–5956 (2011)
Caliari, M., Ostermann, A.: Implementation of exponential Rosenbrock-type integrators. Appl. Numer. Math. Arch. 59(3–4), 568–581 (2009)
Leforestier, C., Bisseling, R., Cerjan, C., Feit, M., Friesner, R., Guldberg, A., Dell Hammerich, A., Julicard, G., Karrlein, W., Dieter Meyer, H., Lipkin, N., Roncero, O., Kosloff, R.: A comparison of different propagation schemes for the time dependent Schrödinger equation. J. Comput. Phys. 94, 59–80 (1991)
Higham, N.J., Al-Mohy, A.H.: Computing matrix functions. Acta Numer. 19, 159–208 (2010)
Hochbruck, M., Ostermann, A.: Explicit exponential Runge-Kutta methods for semilinear parabolic problems. SIAM J. Numer. Anal. 43, 1069–1090 (2005)
Hochbruck, M., Ostermann, A.: Exponential integrators of Rosenbrock-type. Oberwolfach Rep. 3, 1107–1110 (2006)
Palao, J.P., Kosloff, R.: Quantum computing by an optimal control algorithm for unitary transformations. Phys. Rev. Lett. 89, 188301 (2002)
Kosloff, D., Kosloff, R.: A Fourier method solution for the time dependent Schrödinger equation as a tool in molecular dynamics. J. Comput. Phys. 52, 35–53 (1983)
Hochbruck, M., Lubich, C.: Exponential integrators for quantum-classical molecular dynamics. BIT 39, 620–645 (1999)
Ndong, M., Tal-Ezer, H., Kosloff, R., Koch, C.: A Chebychev propagator with iterative time ordering for explicitly time-dependent Hamiltonians. J. Chem. Phys. 132, 064105 (2010)
Ndong, M., Tal-Ezer, H., Kosloff, R., Koch, C.: A Chebychev propagator for inhomogeneous Schrödinger equation. J. Chem. Phys. 130, 124108 (2009)
Meyer, H.-D., Manthe, U., Cederbaum, L.S.: The multi-configurational time-dependent Hartree approach. Chem. Phys. Lett. 165, 73 (1990)
Peskin, U., Kosloff, R., Moiseyev, N.: The solution of the time dependent Schrödinger equation by the (t,t′) method: the use of global polynomial propagators for time dependent Hamiltonians. J. Chem. Phys. 100, 8849–8855 (1994)
Feit, M.D., Fleck, J.A. Jr., Steiger, A.: Solution of the Schrödinger equation by a spectral method. J. Comput. Phys. 47, 412 (1982)
Tal Ezer, H., Kosloff, R.: An accurate and efficient scheme for propagating the time dependent Schrödinger equation. J. Chem. Phys. 81, 3967–3970 (1984)
Tal Ezer, H.: On restart and error estimation for Krylov approximation of w=f(A)v. SIAM J. Sci. Comput. 29(6), 2426–2441 (2007)
Tal Ezer, H., Kosloff, R., Cerjan, C.: Low order polynomial approximation of propagators for the time dependent Schrödinger equation. J. Comput. Phys. 100, 179–187 (1992)
Tannor, D.J.: Introduction to Quantum Mechanics: A Time-Dependent Perspective. University Science Press, Sausalito (2007)
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Tal-Ezer, H., Kosloff, R. & Schaefer, I. New, Highly Accurate Propagator for the Linear and Nonlinear Schrödinger Equation. J Sci Comput 53, 211–221 (2012). https://doi.org/10.1007/s10915-012-9583-x
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DOI: https://doi.org/10.1007/s10915-012-9583-x