Joaquín Gómez-Camacho, E. Orgaz, Renato Lemus, José M. Arias, Marisol Bermúdez-Montaña, M. Rodríguez-Arcos, Universidad Nacional Autónoma de México, Junta de Andalucía, Ministerio de Ciencia e Innovación (España), Agencia Estatal de Investigación (España), Ministerio de Economía y Competitividad (España), and European Commission
Algebraic approaches based on a discrete variable representation scheme (DVR) are proposed to describe interatomic effective potentials. The recently proposed unitary group approach (UGA) is identified as a discrete variable representation method among other more general methods discussed in this work. The basic idea consists in establishing an algebraic realisation of the coordinate and momentum in the framework of a dynamical group associated with a complete basis. In the context of the algebraic DVR methods, the discrete coordinate and momentum representations are obtained by diagonalising their matrix representation in a basis associated with a specific potential, in particular, harmonic oscillator, Morse and Pöschl-Teller potentials. This feature provides useful tools to obtain the matrix representation of the Hamiltonian in a simple form through the use of the transformation coefficients connecting the different bases. The proposed algebraic DVR approaches are applied and compared in the framework of 1,2 and 3-D systems. The different approaches are evaluated by considering the Morse, Pöschl-Teller, Kratzer-Fues, Deng-Fan, Varshni and Coulomb potentials., This work is partially supported by DGAPA-UNAM, Mexico (Dirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México), under project IN-212020, DGAPA UNAM for postdoctoral scholarship (Facultad de Química) to second author, by Spanish Consejería de Economía, Innovación, Ciencia y Empleo, Junta de Andalucía [grant numbers FQM-160], and by the Spanish Ministerio de Ciencia e Innovación, ref. FIS2017-88410-P, PID2019-104002GB-C22, and FPA2016-77689-C2-1-R and by the European Commission, ref. H2020-INFRAIA-2014-2015 (ENSAR2). First author is also grateful for the scholarship (Posgrado en Ciencia e Ingeniería de Materiales) provided by CONACyT, México.