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Published in: Journal of Scientific Computing 1/2012

01-10-2012

New, Highly Accurate Propagator for the Linear and Nonlinear Schrödinger Equation

Authors: Hillel Tal-Ezer, Ronnie Kosloff, Ido Schaefer

Published in: Journal of Scientific Computing | Issue 1/2012

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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
$$u_t - G u =s$$
(0.1)
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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Literature
1.
go back to reference Alvermanna, A., Fehskeb, H.: High-order commutator-free exponential time-propagation of driven quantum systems. J. Comput. Phys. 230(15), 5930–5956 (2011) MathSciNetCrossRef Alvermanna, A., Fehskeb, H.: High-order commutator-free exponential time-propagation of driven quantum systems. J. Comput. Phys. 230(15), 5930–5956 (2011) MathSciNetCrossRef
2.
go back to reference Caliari, M., Ostermann, A.: Implementation of exponential Rosenbrock-type integrators. Appl. Numer. Math. Arch. 59(3–4), 568–581 (2009) MathSciNetMATHCrossRef Caliari, M., Ostermann, A.: Implementation of exponential Rosenbrock-type integrators. Appl. Numer. Math. Arch. 59(3–4), 568–581 (2009) MathSciNetMATHCrossRef
3.
go back to reference 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) MathSciNetMATHCrossRef 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) MathSciNetMATHCrossRef
5.
go back to reference Hochbruck, M., Ostermann, A.: Explicit exponential Runge-Kutta methods for semilinear parabolic problems. SIAM J. Numer. Anal. 43, 1069–1090 (2005) MathSciNetMATHCrossRef Hochbruck, M., Ostermann, A.: Explicit exponential Runge-Kutta methods for semilinear parabolic problems. SIAM J. Numer. Anal. 43, 1069–1090 (2005) MathSciNetMATHCrossRef
6.
go back to reference Hochbruck, M., Ostermann, A.: Exponential integrators of Rosenbrock-type. Oberwolfach Rep. 3, 1107–1110 (2006) Hochbruck, M., Ostermann, A.: Exponential integrators of Rosenbrock-type. Oberwolfach Rep. 3, 1107–1110 (2006)
7.
go back to reference Palao, J.P., Kosloff, R.: Quantum computing by an optimal control algorithm for unitary transformations. Phys. Rev. Lett. 89, 188301 (2002) CrossRef Palao, J.P., Kosloff, R.: Quantum computing by an optimal control algorithm for unitary transformations. Phys. Rev. Lett. 89, 188301 (2002) CrossRef
8.
go back to reference 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) MATHCrossRef 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) MATHCrossRef
10.
go back to reference 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) CrossRef 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) CrossRef
11.
go back to reference Ndong, M., Tal-Ezer, H., Kosloff, R., Koch, C.: A Chebychev propagator for inhomogeneous Schrödinger equation. J. Chem. Phys. 130, 124108 (2009) CrossRef Ndong, M., Tal-Ezer, H., Kosloff, R., Koch, C.: A Chebychev propagator for inhomogeneous Schrödinger equation. J. Chem. Phys. 130, 124108 (2009) CrossRef
12.
go back to reference Meyer, H.-D., Manthe, U., Cederbaum, L.S.: The multi-configurational time-dependent Hartree approach. Chem. Phys. Lett. 165, 73 (1990) CrossRef Meyer, H.-D., Manthe, U., Cederbaum, L.S.: The multi-configurational time-dependent Hartree approach. Chem. Phys. Lett. 165, 73 (1990) CrossRef
13.
go back to reference 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) CrossRef 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) CrossRef
14.
go back to reference Feit, M.D., Fleck, J.A. Jr., Steiger, A.: Solution of the Schrödinger equation by a spectral method. J. Comput. Phys. 47, 412 (1982) MathSciNetMATHCrossRef Feit, M.D., Fleck, J.A. Jr., Steiger, A.: Solution of the Schrödinger equation by a spectral method. J. Comput. Phys. 47, 412 (1982) MathSciNetMATHCrossRef
15.
go back to reference Tal Ezer, H., Kosloff, R.: An accurate and efficient scheme for propagating the time dependent Schrödinger equation. J. Chem. Phys. 81, 3967–3970 (1984) CrossRef Tal Ezer, H., Kosloff, R.: An accurate and efficient scheme for propagating the time dependent Schrödinger equation. J. Chem. Phys. 81, 3967–3970 (1984) CrossRef
16.
17.
go back to reference 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) MathSciNetMATHCrossRef 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) MathSciNetMATHCrossRef
18.
go back to reference Tannor, D.J.: Introduction to Quantum Mechanics: A Time-Dependent Perspective. University Science Press, Sausalito (2007) Tannor, D.J.: Introduction to Quantum Mechanics: A Time-Dependent Perspective. University Science Press, Sausalito (2007)
Metadata
Title
New, Highly Accurate Propagator for the Linear and Nonlinear Schrödinger Equation
Authors
Hillel Tal-Ezer
Ronnie Kosloff
Ido Schaefer
Publication date
01-10-2012
Publisher
Springer US
Published in
Journal of Scientific Computing / Issue 1/2012
Print ISSN: 0885-7474
Electronic ISSN: 1573-7691
DOI
https://doi.org/10.1007/s10915-012-9583-x

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