‘tripleint_cc’: A program for 2-centre variational leptonic Coulomb potential matrix elements using Hylleraas-type trial functions, with a performance optimization study

Autor:	A.C. Todd, C.P. Franklin, J N Cooper, M. Plummer, E. A. G. Armour
Rok vydání:	2009
Předmět:	Physics Code (set theory) Scattering General Physics and Astronomy Type (model theory) Schrödinger equation symbols.namesake Matrix (mathematics) Positron Hardware and Architecture Quantum mechanics symbols High Energy Physics::Experiment Electric potential Electron scattering Mathematical physics
Zdroj:	Computer Physics Communications. 180:2410-2423
ISSN:	0010-4655
Popis:	We present a program used to calculate intricate three-particle integrals for variational calculations of solutions to the leptonic Schrodinger equation with two nuclear centres in which inter-leptonic distances (electron–electron and positron–electron) are included directly in the trial functions. The program has been used so far in calculations of He–H¯ interactions and positron H2 scattering, however the precisely defined integrals are applicable to other situations. We include a summary discussion of how the program has been optimized from a ‘legacy’-type code to a more modern high-performance code with a performance improvement factor of up to 1000.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b351b9c8a885ae0a72acb8f70dc1ff82 https://doi.org/10.1016/j.cpc.2009.07.008 Zobrazit plný text záznamu Full Text from ScienceDirect