Runge–Kutta type methods with special properties for the numerical integration of ordinary differential equations

Z Kalogiratou, T Monovasilis, G Psihoyios, TE Simos - Physics Reports, 2014 - Elsevier
In this work we review single step methods of the Runge–Kutta type with special properties.
Among them are methods specially tuned to integrate problems that exhibit a pronounced …

High order closed Newton–Cotes trigonometrically-fitted formulae for the numerical solution of the Schrödinger equation

TE Simos - Applied Mathematics and Computation, 2009 - Elsevier
In this paper, we investigate the connection between The study of multistep symplectic
integrators is very poor although in the last decades several one step symplectic integrators …

Exponentially and trigonometrically fitted methods for the solution of the Schrödinger equation

TE Simos - Acta Applicandae Mathematicae, 2010 - Springer
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 …

[HTML][HTML] Multiderivative methods of eighth algebraic order with minimal phase-lag for the numerical solution of the radial Schrödinger equation

DP Sakas, TE Simos - Journal of Computational and Applied Mathematics, 2005 - Elsevier
Multiderivative methods with minimal phase-lag are introduced in this paper, for the
numerical solution of the one-dimensional Schrödinger equation. The methods are called …

A new Numerov-type method for the numerical solution of the Schrödinger equation

TE Simos - Journal of mathematical chemistry, 2009 - Springer
In the present paper we develop a new methodology for the development of efficient
numerical methods for the approximate solution of the one-dimensional Schrödinger …

A new two-step hybrid method for the numerical solution of the Schrödinger equation

A Konguetsof - Journal of mathematical chemistry, 2010 - Springer
With this paper, a new algorithm is developed for the numerical solution of the one-
dimensional Schrödinger equation. The new method uses the minimum order of the phase …

Neural network potential-energy surfaces for atomistic simulations

J Behler - Chemical Modelling: Applications and Theory, 2010 - books.google.com
Studying chemical reactions in computer simulations requires a reliable description of the
atomic interactions. While for systems of moderate size precise electronic structure …

Two-step high order hybrid explicit method for the numerical solution of the Schrödinger equation

A Konguetsof - Journal of mathematical chemistry, 2010 - Springer
In this paper we present a new method for the numerical solution of the time-independent
Schrödinger equation for one spatial dimension and related problems. A technique, based …

A Runge–Kutta type four-step method with vanished phase-lag and its first and second derivatives for each level for the numerical integration of the Schrödinger …

I Alolyan, TE Simos - Journal of Mathematical Chemistry, 2014 - Springer
The investigation of the impact of the vanishing of the phase-lag and its first and second
derivatives on the efficiency of a four-step Runge–Kutta type method of sixth algebraic order …

A generator of families of two-step numerical methods with free parameters and minimal phase-lag

A Konguetsof - Journal of Mathematical Chemistry, 2017 - Springer
This research work is oriented in the behaviour of oscillating systems. In order to study such
problems, we deal with the solution of ordinary second order differential equations. A …