A program for accurate solutions of two-electron atoms
2005 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 165, no 3, 260-270 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2005. Vol. 165, no 3, 260-270 p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:uu:diva-91424DOI: 10.1016/j.cpc.2004.01.007OAI: oai:DiVA.org:uu-91424DiVA: diva2:164145