Numerical methods in chemistry

Optimizing numerical methods for the approximate solution of the Schrodinger equation 

In order to give the mathematical model of many problems in quantum mechanics, theoretical physics and chemistry, electronics and elsewhere we use the radial Schrodinger equation, which can be written as  

The above equation express the model for a particle in a central potential field where r is the radial variable. 

We note here that the models which are given via the radial Schrodinger equation are boundary-value problems. In these cases the boundary conditions are  

The last decades an extended study on the construction of numerical methods for the solution of the Schrodinger equation has been done. The aim of this research is the development of fast and reliable algorithms for the approximate solution of the Schrodinger equation and related problems (see for example [1]-[19], [24]-[88]). More specifically  

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Prof Theodore Simos Numerical methods in chemistry... 

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