Runge–Kutta type methods with special properties for the numerical integration of ordinary differential equations
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 …
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 …
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 …
exponentially and trigonometrically fitted methods. One is based on the exact integration of …
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 …
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 …
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 …
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 …
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 …
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 …
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 …
problems, we deal with the solution of ordinary second order differential equations. A …
Two optimized symmetric eight-step implicit methods for initial-value problems with oscillating solutions
In this paper, we present two optimized eight-step symmetric implicit methods with phase-lag
order ten and infinite (phase-fitted). The methods are constructed to solve numerically the …
order ten and infinite (phase-fitted). The methods are constructed to solve numerically the …