A program for accurate solutions of two-electron atoms. We present a comprehensible computer program capable of treating non-relativistic ground and excited states for a two-electron atom having infinite nuclear mass. An iterative approach based on the implicitly restarted Arnoldi method (IRAM) is employed. The Hamiltonian matrix is never explicitly computed. Instead the action of the Hamiltonian operator on discrete pair functions is implemented. The finite difference method is applied and subsequent extrapolations gives the continuous grid result. The program is written in C and is highly optimized. All computations are made in double precision. Despite this relatively low degree of floating point precision (48 digits are not uncommon), the accuracy in the results can reach about 10 significant figures. Both serial and parallel versions are provided. The parallel program is particularly suitable for shared memory machines such as the Sun Starcat series. The serial version is simple to compile and should run on any platform.
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References in zbMATH (referenced in 3 articles )
Showing results 1 to 3 of 3.
- Clason, Christian; von Winckel, Gregory: A general spectral method for the numerical simulation of one-dimensional interacting fermions (2012)
- Rizea, M.; Ledoux, V.; Van Daele, M.; Vanden Berghe, G.; Carjan, N.: Finite difference approach for the two-dimensional Schrödinger equation with application to scission-neutron emission (2008)
- Edvardsson, Sverker; åberg, Daniel; Uddholm, Per: A program for accurate solutions of two-electron atoms (2005)