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An implicit symmetric linear six-step methods with vanished phase-lag and its first, second, third and fourth derivatives for the numerical solution of the radial Schrödinger equation and related problems

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Abstract

In this paper we develop a new implicit eighth algebraic order symmetric six-step method. For this method we request for the first time in the literature vanishing of the phase-lag and its first, second, third and fourth derivatives. The investigation of the new method consists of the following: the development of the method, i.e. the production of the coefficients of the method in order the phase-lag and the derivatives of the phase-lag to be vanished, the computation of the formula of the Local Truncation Error, the application of the new obtained method to a test problem (the radial Schrödinger equation) and the production of the asymptotic form of the local truncation for this test problem the comparison of the asymptotic forms of the local truncation error of known similar methods with the asymptotic form local truncation error of of the new developed method (comparative local truncation error analysis) the stability investigation of the new produced method. This investigation is taken place by using a scalar test equation with frequency different than the frequency of the scalar test equation for the phase-lag analysis and by studying the produced results i.e. by studying the interval of periodicity of the developed method. Finally we will apply the new developed method to the approximate solution of the resonance problem of the radial Schrödinger equation. The above mentioned application will help us on the study of the efficiency of the new obtained method. We will test the efficiency of the produced method by comparing it with (1) well known methods of the literature and (2) very recently obtained methods.

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Notes

  1. Where S is a set of distinct points.

References

  1. L.G. Ixaru, M. Micu, Topics in Theoretical Physics (Central Institute of Physics, Bucharest, 1978)

    Google Scholar 

  2. L.D. Landau, F.M. Lifshitz, Quantum Mechanics (Pergamon, New York, 1965)

    Google Scholar 

  3. I. Prigogine, S. Rice (eds.), Advances in Chemical Physics, Vol. 93: New Methods in Computational Quantum Mechanics (Wiley, New Jersey, 1997)

  4. G. Herzberg, Spectra of Diatomic Molecules (Van Nostrand, Toronto, 1950)

    Google Scholar 

  5. T.E. Simos, J. Vigo-Aguiar, A modified phase-fitted Runge–Kutta method for the numerical solution of the Schrödinger equation. J. Math. Chem. 30(1), 121–131 (2001)

    Article  CAS  Google Scholar 

  6. K. Tselios, T.E. Simos, Runge–Kutta methods with minimal dispersion and dissipation for problems arising from computational acoustics. J. Comput. Appl. Math. 175(1), 173–181 (2005)

    Article  Google Scholar 

  7. Z.A. Anastassi, T.E. Simos, An optimized Runge–Kutta method for the solution of orbital problems. J. Comput. Appl. Math. 175(1), 1–9 (2005)

    Article  Google Scholar 

  8. D.F. Papadopoulos, T.E. Simos, A new methodology for the construction of optimized Runge–Kutta–Nyström methods. Int. J. Mod. Phys. C 22(6), 623–634 (2011)

    Article  Google Scholar 

  9. D.F. Papadopoulos, T.E. Simos, A modified Runge–Kutta–Nyström method by using phase lag properties for the numerical solution of orbital problems. Appl. Math. Inf. Sci. 7(2), 433–437 (2013)

    Article  Google Scholar 

  10. T. Monovasilis, Z. Kalogiratou, T.E. Simos, Exponentially fitted symplectic Runge–Kutta–Nyström methods. Appl. Math. Inf. Sci. 7(1), 81–85 (2013)

    Article  Google Scholar 

  11. A.A. Kosti, Z.A. Anastassi, T.E. Simos, Construction of an optimized explicit Runge–Kutta–Nyström method for the numerical solution of oscillatory initial value problems. Comput. Math. Appl. 61(11), 3381–3390 (2011)

    Article  Google Scholar 

  12. Z. Kalogiratou, T. Monovasilis, G. Psihoyios, T.E. Simos, Runge–Kutta type methods with special properties for the numerical integration of ordinary differential equations. Phys. Rep. 536(3), 75–146 (2014)

    Article  Google Scholar 

  13. Z. Kalogiratou, T. Monovasilis, T.E. Simos, A fourth order modified trigonometrically fitted symplectic Runge–Kutta–Nyström method. Comput. Phys. Commun. 185(12), 3151–3155 (2014)

    Article  CAS  Google Scholar 

  14. A.A. Kosti, Z.A. Anastassi, T.E. Simos, An optimized explicit Runge–Kutta method with increased phase-lag order for the numerical solution of the Schrödinger equation and related problems. J. Math. Chem. 47(1), 315–330 (2010)

    Article  CAS  Google Scholar 

  15. Z. Kalogiratou, T.E. Simos, 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 (2002)

    Article  CAS  Google Scholar 

  16. H. Ramos, Z. Kalogiratou, T. Monovasilis, T.E. Simos, An optimized two-step hybrid block method for solving general second order initial-value problems, Numer. Algorithms (2015). doi:10.1007/s11075-015-0081-8

  17. T.E. Simos, A fourth algebraic order exponentially-fitted Runge–Kutta method for the numerical solution of the Schrödinger equation. IMA J. Numer. Anal. 21(4), 919–931 (2001)

    Article  Google Scholar 

  18. T.E. Simos, Exponentially-fitted Runge–Kutta–Nyström method for the numerical solution of initial-value problems with oscillating solutions. Appl. Math. Lett. 15(2), 217–225 (2002)

    Article  Google Scholar 

  19. C. Tsitouras, T.E. Simos, Optimized Runge–Kutta pairs for problems with oscillating solutions. J. Comput. Appl. Math. 147(2), 397–409 (2002)

    Article  Google Scholar 

  20. Z.A. Anastassi, T.E. Simos, Trigonometrically fitted Runge–Kutta methods for the numerical solution of the Schrödinger equation. J. Math. Chem. 37(3), 281–293 (2005)

    Article  CAS  Google Scholar 

  21. Z.A. Anastassi, T.E. Simos, 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)

    Article  CAS  Google Scholar 

  22. J.D. Lambert, I.A. Watson, Symmetric multistep methods for periodic initial values problems. J. Inst. Math. Appl. 18, 189–202 (1976)

    Article  Google Scholar 

  23. G.D. Quinlan, S. Tremaine, Symmetric multistep methods for the numerical integration of planetary orbits. Astron. J. 100, 1694–1700 (1990)

    Article  Google Scholar 

  24. C. Tsitouras, I.T. Famelis, T.E. Simos, On modified Runge–Kutta trees and methods. Comput. Math. Appl. 62(4), 2101–2111 (2011)

    Article  Google Scholar 

  25. http://burtleburtle.net/bob/math/multistep.html

  26. G. Avdelas, A. Konguetsof, T.E. Simos, 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)

    Article  CAS  Google Scholar 

  27. M.M. Chawla, P.S. Rao, An explicit sixth-order method with phase-lag of order eight for \(y^{\prime \prime }=f(t, y)\). J. Comput. Appl. Math. 17, 363–368 (1987)

    Google Scholar 

  28. M.M. Chawla, P.S. Rao, An Noumerov-type method with minimal phase-lag for the integration of second order periodic initial-value problems II explicit method. J. Comput. Appl. Math. 15, 329–337 (1986)

    Article  Google Scholar 

  29. T.E. Simos, P.S. Williams, A finite difference method for the numerical solution of the Schrödinger equation. J. Comput. Appl. Math. 79, 189–205 (1997)

    Article  Google Scholar 

  30. G. Avdelas, A. Konguetsof, T.E. Simos, 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)

    Article  CAS  Google Scholar 

  31. T.E. Simos, J. Vigo-Aguiar, 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)

    Article  CAS  Google Scholar 

  32. A. Konguetsof, T.E. Simos, A generator of hybrid symmetric four-step methods for the numerical solution of the Schrödinger equation. J. Comput. Appl. Math. 158(1), 93–106 (2003)

    Article  Google Scholar 

  33. T.E. Simos, I.T. Famelis, C. Tsitouras, Zero dissipative, explicit numerov-type methods for second order ivps with oscillating solutions. Numer. Algorithms 34(1), 27–40 (2003)

    Article  Google Scholar 

  34. D.P. Sakas, T.E. Simos, Multiderivative methods of eighth algrebraic order with minimal phase-lag for the numerical solution of the radial Schrödinger equation. J. Comput. Appl. Math. 175(1), 161–172 (2005)

    Article  Google Scholar 

  35. T. Simos, Optimizing a class of linear multi-step methods for the approximate solution of the radial Schrödinger equation and related problems with respect to phase-lag. Cent. Eur. J. Phys. 9(6), 1518–1535 (2011)

    Google Scholar 

  36. D.P. Sakas, T.E. Simos, A family of multiderivative methods for the numerical solution of the Schrödinger equation. J. Math. Chem. 37(3), 317–331 (2005)

    Article  CAS  Google Scholar 

  37. H. Van de Vyver, Phase-fitted and amplification-fitted two-step hybrid methods for \(y^{\prime \prime }=f(x, y)\). J. Comput. Appl. Math. 209(1), 33–53 (2007)

    Article  Google Scholar 

  38. H. Van de Vyver, An explicit Numerov-type method for second-order differential equations with oscillating solutions. Comput. Math. Appl. 53, 1339–1348 (2007)

    Article  Google Scholar 

  39. T.E. Simos, A new Numerov-type method for the numerical solution of the Schrödinger equation. J. Math. Chem. 46(3), 981–1007 (2009)

    Article  CAS  Google Scholar 

  40. G.A. Panopoulos, Z.A. Anastassi, T.E. Simos, A new symmetric eight-step predictor-corrector method for the numerical solution of the radial Schrödinger equation and related orbital problems. Int. J. Mod. Phys. C 22(2), 133–153 (2011)

    Article  Google Scholar 

  41. G.A. Panopoulos, Z.A. Anastassi, T.E. Simos, A symmetric eight-step predictor-corrector method for the numerical solution of the radial Schrödinger equation and related IVPs with oscillating solutions. Comput. Phys. Commun. 182(8), 1626–1637 (2011)

    Article  CAS  Google Scholar 

  42. T.E. Simos, Optimizing a hybrid two-step method for the numerical solution of theSchrödinger equation and related problems with respect to phase-lag. J. Appl. Math. 2012, 420387 (2012). doi:10.1155/2012/420387

  43. T.E. Simos, A two-step method with vanished phase-lag and its first two derivatives for the numerical solution of the Schrödinger equation. J. Math. Chem. 49(10), 2486–2518 (2011)

    Article  CAS  Google Scholar 

  44. I. Alolyan, T.E. Simos, A family of high-order multistep methods with vanished phase-lag and its derivatives for the numerical solution of the Schrödinger equation. Comput. Math. Appl. 62(10), 3756–3774 (2011)

    Article  Google Scholar 

  45. I. Alolyan, T.E. Simos, A new four-step hybrid type method with vanished phase-lag and its first derivatives for each level for the approximate integration of the Schrödinger equation. J. Math. Chem. 51, 2542–2571 (2013)

    Article  CAS  Google Scholar 

  46. I. Alolyan, T.E. Simos, A RungeKutta type four-step method with vanished phase-lag and its first and second derivatives for each level for the numerical integration of the Schrödinger equation. J. Math. Chem. 52, 917947 (2014)

    Google Scholar 

  47. I. Alolyan, T.E. Simos, Efficient low computational cost hybrid explicit four-step method with vanished phase-lag and its first, second, third and fourth derivatives for the numerical integration of the Schrödinger equation. J. Math. Chem. 53(8), 1808–1834 (2015)

  48. T.E. Simos, Multistage symmetric two-step P-stable method with vanished phase-lag and its first, second and third derivatives. Appl. Comput. Math. 14(3), 296–315 (2015)

    Google Scholar 

  49. I. Alolyan, T.E. Simos, Family of symmetric linear six-step methods with vanished phase-lag and its derivatives and their application to the radial Schrödinger equation and related problems. J. Math. Chem. 54(2), 466–502 (2016)

  50. I. Alolyan, Z.A. Anastassi, T.E. Simos, A new family of symmetric linear four-step methods for the efficient integration of the Schrödinger equation and related oscillatory problems. Appl. Math. Comput. 218(9), 5370–5382 (2012)

    Article  Google Scholar 

  51. Z.A. Anastassi, T.E. Simos, A parametric symmetric linear four-step method for the efficient integration of the Schrödinger equation and related oscillatory problems. J. Comput. Appl. Math. 236(16), 3880–3889 (2012)

    Article  Google Scholar 

  52. G.A. Panopoulos, T.E. Simos, An optimized symmetric 8-step semi-embedded predictor-corrector method for IVPs with oscillating solutions. Appl. Math. Inf. Sci. 7(1), 73–80 (2013)

    Article  Google Scholar 

  53. G.A. Panopoulos, Z.A. Anastassi, T.E. Simos, A new eight-step symmetric embedded predictor-corrector method (EPCM) for orbital problems and related IVPs with oscillatory solutions. Astron. J. (2013). doi:10.1088/0004-6256/145/3/75

    Google Scholar 

  54. T.E. Simos, New high order multiderivative explicit four-step methods with vanished phase-lag and its derivatives for the approximate solution of the Schrödinger equation. Construction and theoretical analysis. J. Math. Chem. 51(1), 194–226 (2013)

    Article  CAS  Google Scholar 

  55. T.E. Simos, On the explicit four-step methods with vanished phase-lag and its first derivative. Appl. Math. Inf. Sci. 8(2), 447–458 (2014)

    Article  Google Scholar 

  56. G.A. Panopoulos, T.E. Simos, A new optimized symmetric embedded predictor–corrector method (EPCM) for initial-value problems with oscillatory solutions. Appl. Math. Inf. Sci. 8(2), 703–713 (2014)

    Article  Google Scholar 

  57. T.E. Simos, An explicit four-step method with vanished phase-lag and its first and second derivatives. J. Math. Chem. 52(3), 833–855 (2014)

    Article  CAS  Google Scholar 

  58. T.E. Simos, An explicit linear six-step method with vanished phase-lag and its first derivative. J. Math. Chem. 52(7), 1895–1920 (2014)

    Article  CAS  Google Scholar 

  59. T.E. Simos, A new explicit hybrid four-step method with vanished phase-lag and its derivatives. J. Math. Chem. 52(7), 1690–1716 (2014)

    Article  CAS  Google Scholar 

  60. I. Alolyan, T.E. Simos, A family of explicit linear six-step methods with vanished phase-lag and its first derivative. J. Math. Chem. 52(8), 2087–2118 (2014)

    Article  CAS  Google Scholar 

  61. I. Alolyan, T.E. Simos, A hybrid type four-step method with vanished phase-lag and its first, second and third derivatives for each level for the numerical integration of the Schrödinger equation. J. Math. Chem. 52(9), 2334–2379 (2014)

    Article  CAS  Google Scholar 

  62. T.E. Simos, A new explicit four-step method with vanished phase-lag and its first and second derivatives. J. Math. Chem. 53(1), 402–429 (2015)

    Article  CAS  Google Scholar 

  63. G.A. Panopoulos, T.E. Simos, An eight-step semi-embedded predictor-corrector method for orbital problems and related IVPs with oscillatory solutions for which the frequency is unknown. J. Comput. Appl. Math. 290, 1–15 (2015)

    Article  Google Scholar 

  64. A. Konguetsof, A new two-step hybrid method for the numerical solution of the Schrödinger equation. J. Math. Chem. 47(2), 871–890 (2010)

    Article  CAS  Google Scholar 

  65. K. Tselios, T.E. Simos, Symplectic methods for the numerical solution of the radial Shrödinger equation. J. Math. Chem. 34(1–2), 83–94 (2003)

    Article  CAS  Google Scholar 

  66. K. Tselios, T.E. Simos, Symplectic methods of fifth order for the numerical solution of the radial Shrödinger equation. J. Math. Chem. 35(1), 55–63 (2004)

    Article  CAS  Google Scholar 

  67. T. Monovasilis, T.E. Simos, New second-order exponentially and trigonometrically fitted symplectic integrators for the numerical solution of the time-independent Schrödinger equation. J. Math. Chem. 42(3), 535–545 (2007)

    Article  CAS  Google Scholar 

  68. T. Monovasilis, Z. Kalogiratou, T.E. Simos, Exponentially fitted symplectic methods for the numerical integration of the Schrödinger equation. J. Math. Chem. 37(3), 263–270 (2005)

    Article  CAS  Google Scholar 

  69. T. Monovasilis, Z. Kalogiratou, T.E. Simos, Trigonometrically fitted and exponentially fitted symplectic methods for the numerical integration of the Schrödinger equation. J. Math. Chem. 40(3), 257–267 (2006)

    Article  CAS  Google Scholar 

  70. Z. Kalogiratou, T. Monovasilis, T.E. Simos, Symplectic integrators for the numerical solution of the Schrödinger equation. J. Comput. Appl. Math. 158(1), 83–92 (2003)

    Article  Google Scholar 

  71. T.E. Simos, Closed Newton–Cotes trigonometrically-fitted formulae of high-order for long-time integration of orbital problems. Appl. Math. Lett. 22(10), 1616–1621 (2009)

    Article  Google Scholar 

  72. Z. Kalogiratou, T.E. Simos, Newton–Cotes formulae for long-time integration. J. Comput. Appl. Math. 158(1), 75–82 (2003)

    Article  Google Scholar 

  73. T.E. Simos, High order closed Newton–Cotes trigonometrically-fitted formulae for the numerical solution of the Schrödinger equation. Appl. Math. Comput. 209(1), 137–151 (2009)

    Article  Google Scholar 

  74. T.E. Simos, Closed Newton–Cotes trigonometrically-fitted formulae for the solution of the Schrödinger equation. MATCH Commun. Math. Comput. Chem. 60(3), 787–801 (2008)

    CAS  Google Scholar 

  75. T.E. Simos, Closed Newton–Cotes trigonometrically-fitted formulae of high order for the numerical integration of the Schrödinger equation. J. Math. Chem. 44(2), 483–499 (2008)

    Article  CAS  Google Scholar 

  76. T.E. Simos, High-order closed Newton–Cotes trigonometrically-fitted formulae for long-time integration of orbital problems. Comput. Phys. Commun. 178(3), 199–207 (2008)

    Article  CAS  Google Scholar 

  77. T.E. Simos, Closed Newton–Cotes trigonometrically-fitted formulae for numerical integration of the Schrödinger equation. Comput. Lett. 3(1), 45–57 (2007)

    Article  Google Scholar 

  78. T.E. Simos, Closed Newton–Cotes trigonometrically-fitted formulae for long-time integration of orbital problems. RevMexAA 42(2), 167–177 (2006)

    Google Scholar 

  79. T.E. Simos, Closed Newton–Cotes trigonometrically-fitted formulae for long-time integration. Int. J. Mod. Phys. C 14(8), 1061–1074 (2003)

    Article  Google Scholar 

  80. T.E. Simos, New closed Newton–Cotes type formulae as multilayer symplectic integrators. J. Chem. Phys. 133(10), 104108 (2010)

    Article  CAS  Google Scholar 

  81. T.E. Simos, New stable closed Newton-Cotes trigonometrically fitted formulae for long-time integration. Abstr. Appl. Anal. (2012). doi:10.1155/2012/182536

    Google Scholar 

  82. T.E. Simos, High order closed Newton–Cotes exponentially and trigonometrically fitted formulae as multilayer symplectic integrators and their application to the radial Schrödinger equation. J. Math. Chem. 50(5), 1224–1261 (2012)

    Article  CAS  Google Scholar 

  83. T. Monovasilis, Z. Kalogiratou, T.E. Simos, Construction of exponentially fitted symplectic Runge–Kutta–Nyström methods from partitioned Runge–Kutta Methods. Mediterr. J. Math., in press

  84. H. Ramos, Z. Kalogiratou, T. Monovasilis, T.E. Simos, An optimized two-step hybrid block method for solving general second order initial-value problems. Numer. Algorithms, in press

  85. T.E. Simos, Accurately closed Newton-Cotes trigonometrically-fitted formulae for the numerical solution of the Schrödinger equation. Int. J. Mod. Phys. C (2013). doi:10.1142/S0129183113500149

    Google Scholar 

  86. T.E. Simos, New open modified Newton–Cotes type formulae as multilayer symplectic integrators. Appl. Math. Model. 37(4), 1983–1991 (2013)

    Article  Google Scholar 

  87. G.V. Berghe, M. Van Daele, Exponentially fitted open Newton–Cotes differential methods as multilayer symplectic integrators. J. Chem. Phys. 132, 204107 (2010)

    Article  CAS  Google Scholar 

  88. Z. Kalogiratou, T. Monovasilis, T.E. Simos, A fifth-order symplectic trigonometrically fitted partitioned Runge–Kutta method, in International Conference on Numerical Analysis and Applied Mathematics, Sept 16–20, 2007 Corfu, GREECE, Numerical Analysis and Applied Mathematics, AIP Conference Proceedings, vol. 936 (2007), pp. 313–317

  89. T. Monovasilis, Z. Kalogiratou, T.E. Simos, Families of third and fourth algebraic order trigonometrically fitted symplectic methods for the numerical integration of Hamiltonian systems. Comput. Phys. Commun. 177(10), 757–763 (2007)

    Article  CAS  Google Scholar 

  90. T. Monovasilis, T.E. Simos, Symplectic methods for the numerical integration of the Schrödinger equation. Comput. Mater. Sci. 38(3), 526–532 (2007)

    Article  CAS  Google Scholar 

  91. T. Monovasilis, Z. Kalogiratou, T.E. Simos, Computation of the eigenvalues of the Schrödinger equation by symplectic and trigonometrically fitted symplectic partitioned Runge–Kutta methods. Phys. Lett. A 372(5), 569–573 (2008)

    Article  CAS  Google Scholar 

  92. Z. Kalogiratou, T. Monovasilis, T.E. Simos, New modified Runge–Kutta–Nyström methods for the numerical integration of the Schrödinger equation. Comput. Math. Appl. 60(6), 1639–1647 (2010)

    Article  Google Scholar 

  93. T. Monovasilis, Z. Kalogiratou, T.E. Simos, A family of trigonometrically fitted partitioned Runge–Kutta symplectic methods. Appl. Math. Comput. 209(1), 91–96 (2009)

    Article  Google Scholar 

  94. T. Monovasilis, Z. Kalogiratou, T.E. Simos, Two new phase-fitted symplectic partitioned Runge–Kutta methods. Int. J. Mod. Phys. C 22(12), 1343–1355 (2011)

    Article  Google Scholar 

  95. K. Tselios, T.E. Simos, Optimized fifth order symplectic integrators for orbital problems. Rev. Mex. Astron. Astrofisica 49(1), 11–24 (2013)

    Google Scholar 

  96. T. Monovasilis, Z. Kalogiratou, T.E. Simos, Symplectic partitioned Runge–Kutta methods with minimal phase-lag. Comput. Phys. Commun. 181(7), 1251–1254 (2010)

    Article  CAS  Google Scholar 

  97. L.G. Ixaru, M. Rizea, 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)

    Article  Google Scholar 

  98. A.D. Raptis, A.C. Allison, Exponential-fitting methods for the numerical solution of the Schrödinger equation. Comput. Phys. Commun. 14, 1–5 (1978)

    Article  Google Scholar 

  99. J. Vigo-Aguiar, T.E. Simos, 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)

    Article  CAS  Google Scholar 

  100. G. Psihoyios, T.E. Simos, Trigonometrically fitted predictor–corrector methods for IVPs with oscillating solutions. J. Comput. Appl. Math. 158(1), 135–144 (2003)

    Article  Google Scholar 

  101. G. Psihoyios, T.E. Simos, A fourth algebraic order trigonometrically fitted predictor–corrector scheme for IVPs with oscillating solutions. J. Comput. Appl. Math. 175(1), 137–147 (2005)

    Article  Google Scholar 

  102. T.E. Simos, Dissipative trigonometrically-fitted methods for linear second-order IVPs with oscillating solution. Appl. Math. Lett. 17(5), 601–607 (2004)

    Article  Google Scholar 

  103. T.E. Simos, Exponentially and trigonometrically fitted methods for the solution of the Schrödinger equation. Acta Appl. Math. 110(3), 1331–1352 (2010)

    Article  Google Scholar 

  104. G. Avdelas, E. Kefalidis, T.E. Simos, 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)

    Article  CAS  Google Scholar 

  105. T.E. Simos, 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)

    Article  CAS  Google Scholar 

  106. T.E. Simos, Exponentially-fitted multiderivative methods for the numerical solution of the Schrödinger equation. J. Math. Chem. 36(1), 13–27 (2004)

    Article  CAS  Google Scholar 

  107. T.E. Simos, A four-step exponentially fitted method for the numerical solution of the Schrödinger equation. J. Math. Chem. 40(3), 305–318 (2006)

    Article  CAS  Google Scholar 

  108. H. Van de Vyver, A trigonometrically fitted explicit hybrid method for the numerical integration of orbital problems. Appl. Math. Comput. 189(1), 178–185 (2007)

    Article  Google Scholar 

  109. T.E. Simos, A family of four-step trigonometrically-fitted methods and its application to the Schrödinger equation. J. Math. Chem. 44(2), 447–466 (2009)

    Article  CAS  Google Scholar 

  110. Z.A. Anastassi, T.E. Simos, A family of two-stage two-step methods for the numerical integration of the Schrödinger equation and related IVPs with oscillating solution. J. Math. Chem. 45(4), 1102–1129 (2009)

    Article  CAS  Google Scholar 

  111. G. Psihoyios, T.E. Simos, 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)

    Article  CAS  Google Scholar 

  112. G. Psihoyios, T.E. Simos, 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)

    Article  CAS  Google Scholar 

  113. Z. Wang, P-stable linear symmetric multistep methods for periodic initial-value problems. Comput. Phys. Commun. 171(3), 162–174 (2005)

    Article  CAS  Google Scholar 

  114. T.E. Simos, 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)

    Article  CAS  Google Scholar 

  115. Z.A. Anastassi, T.E. Simos, A family of two-stage two-step methods for the numerical integration of the Schrödinger equation and related IVPs with oscillating solution. J. Math. Chem. 45(4), 1102–1129 (2009)

    Article  CAS  Google Scholar 

  116. C. Tang, W. Wang, H. Yan, Z. Chen, High-order predictorcorrector of exponential fitting for the N-body problems. J. Comput. Phys. 214(2), 505–520 (2006)

    Article  CAS  Google Scholar 

  117. G.A. Panopoulos, Z.A. Anastassi, T.E. Simos, Two optimized symmetric eight-step implicit methods for initial-value problems with oscillating solutions. J. Math. Chem. 46(2), 604–620 (2009)

    Article  CAS  Google Scholar 

  118. S. Stavroyiannis, T.E. Simos, Optimization as a function of the phase-lag order of nonlinear explicit two-step P-stable method for linear periodic IVPs. Appl. Numer. Math. 59(10), 2467–2474 (2009)

    Article  Google Scholar 

  119. S. Stavroyiannis, T.E. Simos, A nonlinear explicit two-step fourth algebraic order method of order infinity for linear periodic initial value problems. Comput. Phys. Commun. 181(8), 1362–1368 (2010)

    Article  CAS  Google Scholar 

  120. Z.A. Anastassi, T.E. Simos, Numerical multistep methods for the efficient solution of quantum mechanics and related problems. Phys. Rep. 482, 1–240 (2009)

    Article  CAS  Google Scholar 

  121. R. Vujasin, M. Sencanski, J. Radic-Peric, M. Peric, A comparison of various variational approaches for solving the one-dimensional vibrational Schrödinger equation. MATCH Commun. Math. Comput. Chem. 63(2), 363–378 (2010)

    CAS  Google Scholar 

  122. T.E. Simos, P.S. Williams, On finite difference methods for the solution of the Schrödinger equation. Comput. Chem. 23, 513–554 (1999)

    Article  CAS  Google Scholar 

  123. LGr Ixaru, M. Rizea, Comparison of some four-step methods for the numerical solution of the Schrödinger equation. Comput. Phys. Commun. 38(3), 329–337 (1985)

    Article  CAS  Google Scholar 

  124. J. Vigo-Aguiar, T.E. Simos, Review of multistep methods for the numerical solution of the radial Schrödinger equation. Int. J. Quantum Chem. 103(3), 278–290 (2005)

    Article  CAS  Google Scholar 

  125. T.E. Simos, G. Psihoyios, Special issue: the international conference on computational methods in sciences and engineering 2004—preface. J. Comput. Appl. Math. 191(2), 165–165 (2006)

    Article  Google Scholar 

  126. T.E. Simos, G. Psihoyios, Special issue: selected papers of the international conference on computational methods in sciences and engineering (ICCMSE 2003) Kastoria Greece 12–16 September 2003–Preface. J. Comput. Appl. Math. 175(1), IX (2005)

    Article  Google Scholar 

  127. T.E. Simos, J. Vigo-Aguiar, Special issue: selected papers from the conference on computational and mathematical methods for science and engineering (CMMSE-2002)—Alicante University, Spain, 20–25 September 2002—Preface, J. Comput. Appl. Math. 158(1) IX (2003)

  128. T.E. Simos, C. Tsitouras, I. Gutman, Preface for the special issue numerical methods in chemistry, MATCH Commun. Math. Comput. Chem. 60(3) (2008)

  129. T.E. Simos, I. Gutman, Papers presented on the international conference on computational methods in sciences and engineering (Castoria, Greece, September 12–16, 2003), MATCH Commun. Math. Comput. Chem. 53(2) A3–A4 (2005)

  130. J.R. Dormand, M.E.A. El-Mikkawy, P.J. Prince, Families of Runge–Kutta–Nyström formulae. IMA J. Numer. Anal. 7, 235–250 (1987)

    Article  Google Scholar 

  131. J.R. Dormand, P.J. Prince, A family of embedded Runge–Kutta formulae. J. Comput. Appl. Math. 6, 19–26 (1980)

    Article  Google Scholar 

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Alolyan, I., Simos, T.E. An implicit symmetric linear six-step methods with vanished phase-lag and its first, second, third and fourth derivatives for the numerical solution of the radial Schrödinger equation and related problems. J Math Chem 54, 1010–1040 (2016). https://doi.org/10.1007/s10910-016-0600-4

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