Abstract
In the present paper we compare the two methodologies for the development of exponentially and trigonometrically fitted methods. One is based on the exact integration of the functions of the form: {1,x,x 2,…,x p,exp (±wx),xexp (±wx),…,x mexp (±w x)} and the second is based on the exact integration of the functions of the form: {1,x,x 2,…,x p,exp (±wx),exp (±2wx),…,exp (±mwx)}. The above functions are used in order to improve the efficiency of the classical methods of any kind (i.e. the method (5) with constant coefficients) for the numerical solution of ordinary differential equations of the form of the Schrödinger equation. We mention here that the above sets of exponential functions are the two most common sets of exponential functions for the development of the special methods for the efficient solution of the Schrödinger equation. It is first time in the literature in which the efficiency of the above sets of functions are studied and compared together for the approximate solution of the Schrödinger equation. We present the error analysis of the above two approaches for the numerical solution of the one-dimensional Schrödinger equation. Finally, numerical results for the resonance problem of the radial Schrödinger equation are presented.
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Aceto, L., Pandolfi, R., Trigiante, D.: Stability analysis of linear multistep methods via polynomial type variation. JNAIAM J. Numer. Anal. Ind. Appl. Math. 2(1–2), 1–9 (2007)
Anastassi, Z.A., Simos, T.E.: Trigonometrically fitted Runge-Kutta methods for the numerical solution of the Schrödinger equation. J. Math. Chem. 37(3), 281–293 (2005)
Anastassi, Z.A., Simos, T.E.: A family of exponentially-fitted Runge-Kutta methods with exponential order up to three for the numerical solution of the Schrödinger equation. J. Math. Chem. 41(1), 79–100 (2007)
Avdelas, G., Simos, T.E.: Embedded eighth order methods for the numerical solution of the Schrödinger equation. J. Math. Chem. 26(4), 327–341 (1999)
Avdelas, G., Konguetsof, A., Simos, T.E.: A generator and an optimized generator of high-order hybrid explicit methods for the numerical solution of the Schrödinger equation. Part 2. Development of the generator; optimization of the generator and numerical results. J. Math. Chem. 29(4), 293–305 (2001)
Avdelas, G., Konguetsof, A., Simos, T.E.: A generator and an optimized generator of high-order hybrid explicit methods for the numerical solution of the Schrödinger equation. Part 1. Development of the basic method. J. Math. Chem. 29(4), 281–291 (2001)
Avdelas, G., Kefalidis, E., Simos, T.E.: New P-stable eighth algebraic order exponentially-fitted methods for the numerical integration of the Schrödinger equation. J. Math. Chem. 31(4), 371–404 (2002)
Chawla, M.M.: Unconditionally stable Noumerov-type methods for second order differential equations. BIT 23, 541–542 (1983)
Corless, R.M., Shakoori, A., Aruliah, D.A., Gonzalez-Vega, L.: Barycentric Hermite interpolants for event location in initial-value problems. JNAIAM J. Numer. Anal. Ind. Appl. Math. 3, 1–16 (2008)
Corwin, S.P., Thompson, S., White, S.M.: Solving ODEs and DDEs with impulses. JNAIAM J. Numer. Anal. Ind. Appl. Math. 3, 139–149 (2008)
Dewar, M.: Embedding a general-purpose numerical library in an interactive environment. JNAIAM J. Numer. Anal. Ind. Appl. Math. 3, 17–26 (2008)
Enright, W.H.: On the use of ‘arc length’ and ‘defect’ for mesh selection for differential equations. Comput. Lett. 1(2), 47–52 (2005)
Henrici, P.: Discrete Variable Methods in Ordinary Differential Equations. Wiley, New York (1962)
Ixaru, L.Gr.: Numerical Methods for Differential Equations and Applications. Reidel, Dordrecht (1984)
Ixaru, L.Gr., Rizea, M.: A Numerov-like scheme for the numerical solution of the Schrödinger equation in the deep continuum spectrum of energies. Comput. Phys. Commun. 19, 23–27 (1980)
Ixaru, L.Gr., Rizea, M.: Comparison of some four-step methods for the numerical solution of the Schrödinger equation. Comput. Phys. Commun. 38(3), 329–337 (1985)
Ixaru, L.Gr., Vanden Berghe, G.: Exponential Fitting. Series on Mathematics and Its Applications, vol. 568. Kluwer Academic, Norwell (2004)
Kalogiratou, Z., Simos, T.E.: A P-stable exponentially-fitted method for the numerical integration of the Schrödinger equation. Appl. Math. Comput. 112, 99–112 (2000)
Kalogiratou, Z., Simos, T.E.: Construction of trigonometrically and exponentially fitted Runge-Kutta-Nyström methods for the numerical solution of the Schrödinger equation and related problems a method of 8th algebraic order. J. Math. Chem. 31(2), 211–232
Kalogiratou, Z., Monovasilis, T., Simos, T.E.: Numerical solution of the two-dimensional time independent Schrödinger equation with Numerov-type methods. J. Math. Chem. 37(3), 271–279 (2005)
Kierzenka, J., Shampine, L.F.: A BVP solver that controls residual and error. JNAIAM J. Numer. Anal. Ind. Appl. Math. 3, 27–41 (2008)
Knapp, R.: A method of lines framework in Mathematica. JNAIAM J. Numer. Anal. Ind. Appl. Math. 3, 43–59 (2008)
Konguetsof, A., Simos, T.E.: On the construction of exponentially-fitted methods for the numerical solution of the Schrödinger equation. J. Comput. Methods Sci. Eng. 1, 143–165 (2001)
Lambert, J.D., Watson, I.A.: Symmetric multistep methods for periodic initial values problems. J. Inst. Math. Appl. 18, 189–202 (1976)
Lipsman, R.L., Osborn, J.E., Rosenberg, J.M.: The SCHOL project at the University of Maryland: using mathematical software in the teaching of sophomore differential equations. JNAIAM J. Numer. Anal. Ind. Appl. Math. 3, 81–103 (2008)
Monovasilis, T., Kalogiratou, Z., Simos, T.E.: Exponentially fitted symplectic methods for the numerical integration of the Schrödinger equation. J. Math. Chem. 37(3), 263–270 (2005)
Monovasilis, T., Kalogiratou, Z., Simos, T.E.: Trigonometrically fitted and exponentially fitted symplectic methods for the numerical integration of the Schrödinger equation. J. Math. Chem. 40(3), 257–267 (2006)
Nedialkov, N.S., Pryce, J.D.: Solving differential algebraic equations by Taylor series (III): the DAETS code. JNAIAM J. Numer. Anal. Ind. Appl. Math. 3, 61–80 (2008)
Psihoyios, G.: A Block Implicit Advanced Step-point (BIAS) algorithm for stiff differential systems. Comput. Lett. 2(1–2), 51–58 (2006)
Psihoyios, G., Simos, T.E.: Sixth algebraic order trigonometrically fitted predictor-corrector methods for the numerical solution of the radial Schrödinger equation. J. Math. Chem. 37(3), 295–316 (2005)
Psihoyios, G., Simos, T.E.: The numerical solution of the radial Schrödinger equation via a trigonometrically fitted family of seventh algebraic order Predictor-Corrector methods. J. Math. Chem. 40(3), 269–293 (2006)
Raptis, A.D.: On the numerical solution of the Schrödinger equation. Comput. Phys. Commun. 24, 1–4 (1981)
Raptis, A.D.: Exponentially-fitted solutions of the eigenvalue Shrödinger equation with automatic error control. Comput. Phys. Commun. 28, 427–431 (1983)
Raptis, A.D.: Exponential multistep methods for ordinary differential equations. Bull. Greek Math. Soc. 25, 113–126 (1984)
Raptis, A.D., Allison, A.C.: Exponential—fitting methods for the numerical solution of the Schrödinger equation. Comput. Phys. Commun. 14, 1–5 (1978)
Raptis, A.D., Simos, T.E.: A four-step phase-fitted method for the numerical integration of second order initial-value problem. BIT 31, 160–168 (1991)
Sakas, D.P., Simos, T.E.: A family of multiderivative methods for the numerical solution of the Schrödinger equation. J. Math. Chem. 37(3), 317–331 (2005)
Simos, T.E.: Numerical solution of ordinary differential equations with periodical solution. Doctoral Dissertation, National Technical University of Athens, Greece (1990) (in Greek)
Simos, T.E.: Eighth order methods with minimal phase-lag for accurate computations for the elastic scattering phase-shift problem. J. Math. Chem. 21(4), 359–372 (1997)
Simos, T.E.: Some embedded modified Runge-Kutta methods for the numerical solution of some specific Schrödinger equations. J. Math. Chem. 24(1–3), 23–37 (1998)
Simos, T.E.: A family of P-stable exponentially-fitted methods for the numerical solution of the Schrödinger equation. J. Math. Chem. 25(1), 65–84 (1999)
Simos, T.E.: A new explicit Bessel and Neumann fitted eighth algebraic order method for the numerical solution of the Schrödinger equation. J. Math. Chem. 27(4), 343–356 (2000)
Simos, T.E.: Atomic structure computations. In: Hinchliffe, A. (ed.) Chemical Modelling: Applications and Theory, pp. 38–142. Royal Soc. Chem., London (2000)
Simos, T.E.: Numerical methods for 1D, 2D and 3D differential equations arising in chemical problems. In: Chemical Modelling: Application and Theory, vol. 2, pp. 170–270. Royal Soc. Chem., London (2002)
Simos, T.E.: A family of trigonometrically-fitted symmetric methods for the efficient solution of the Schrödinger equation and related problems. J. Math. Chem. 34(1–2), 39–58 (2003)
Simos, T.E.: Numerical methods in chemistry. In: Chemical Modelling: Application and Theory, vol. 3, pp. 271–378. Royal Soc. Chem., London (2004)
Simos, T.E.: Multiderivative methods for the numerical solution of the Schrödinger equation. MATCH Commun. Math. Comput. Chem. 45, 7–26 (2004)
Simos, T.E.: Exponentially—fitted multiderivative methods for the numerical solution of the Schrödinger equation. J. Math. Chem. 36(1), 13–27 (2004)
Simos, T.E.: A four-step exponentially fitted method for the numerical solution of the Schrödinger equation. J. Math. Chem. 40(3), 305–318 (2006)
Simos, T.E.: Numerical methods in chemistry. In: Chemical Modelling: Application and Theory, vol. 4, pp. 161–244. Royal Soc. Chem., London (2006)
Simos, T.E.: Stabilization of a four-step exponentially-fitted method and its application to the Schrödinger equation. Int. J. Mod. Phys. C 18(3), 315–328 (2007)
Simos, T.E.: Numerical methods in chemistry. In: Chemical Modelling: Application and Theory, vol. 5, pp. 350–487. Royal Soc. Chem., London (2008)
Simos, T.E.: In: Numerical methods in chemistry. Chemical Modelling: Application and Theory, vol. 6. Royal Soc. Chem., London (2009, to appear)
Simos, T.E., Vigo-Aguiar, J.: A modified phase-fitted Runge-Kutta method for the numerical solution of the Schrödinger equation. J. Math. Chem. 30(1), 121–131 (2001)
Simos, T.E., Vigo-Aguiar, J.: Symmetric eighth algebraic order methods with minimal phase-lag for the numerical solution of the Schrödinger equation. J. Math. Chem. 31(2), 135–144 (2002)
Simos, T.E., Williams, P.S.: On finite difference methods for the solution of the Schrödinger equation. Comput. Chem. 23, 513–554 (1999)
Simos, T.E., Williams, P.S.: A new Runge-Kutta-Nyström method with phase-lag of order infinity for the numerical solution of the Schrödinger equation. MATCH Commun. Math. Comput. Chem. 45, 123–137 (2002)
Sofroniou, M., Spaletta, G.: Extrapolation methods in Mathematica. JNAIAM J. Numer. Anal. Ind. Appl. Math. 3, 105–121 (2008)
Spiteri, R.J., Ter, T.-P.: pythNon: a PSE for the numerical solution of nonlinear algebraic equations. JNAIAM J. Numer. Anal. Ind. Appl. Math. 3, 123–137 (2008)
Tselios, K., Simos, T.E.: Symplectic methods for the numerical solution of the radial Shrödinger equation. J. Math. Chem. 34(1–2), 83–94 (2003)
Tselios, K., Simos, T.E.: Symplectic methods of fifth order for the numerical solution of the radial Shrödinger equation. J. Math. Chem. 35(1), 55–63 (2004)
Vigo-Aguiar, J., Simos, T.E.: A family of P-stable eighth algebraic order methods with exponential fitting facilities. J. Math. Chem. 29(3), 177–189 (2001)
Vigo-Aguiar, J., Simos, T.E.: Family of twelve steps exponential fitting symmetric multistep methods for the numerical solution of the Schrödinger equation. J. Math. Chem. 32(3), 257–270 (2002)
Weckesser, W.: VFGEN: A code generation tool. JNAIAM J. Numer. Anal. Ind. Appl. Math. 3, 151–165 (2008)
Wittkopf, A.: Automatic code generation and optimization in Maple. JNAIAM J. Numer. Anal. Ind. Appl. Math. 3, 167–180 (2008)
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Highly Cited Researcher in Mathematics (ISI), Active Member of the European Academy of Sciences and Arts. Active Member of the European Academy of Sciences Corresponding Member of European Academy of Arts, Sciences and Humanities.
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Simos, T.E. Exponentially and Trigonometrically Fitted Methods for the Solution of the Schrödinger Equation. Acta Appl Math 110, 1331–1352 (2010). https://doi.org/10.1007/s10440-009-9513-6
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DOI: https://doi.org/10.1007/s10440-009-9513-6
Keywords
- Numerical solution
- Schrödinger equation
- Multistep methods
- Hybrid methods
- Exponential fitting
- Trigonometric fitting