Half-numerical evaluation of pseudopotential integrals

Journal of Computational Chemistry
Roberto Flores-MorenoAndreas M Köster

Abstract

A half-numeric algorithm for the evaluation of effective core potential integrals over Cartesian Gaussian functions is described. Local and semilocal integrals are separated into two-dimensional angular and one-dimensional radial integrals. The angular integrals are evaluated analytically using a general approach that has no limitation for the l-quantum number. The radial integrals are calculated by an adaptive one-dimensional numerical quadrature. For the semilocal radial part a pretabulation scheme is used. This pretabulation simplifies the handling of radial integrals, makes their calculation much faster, and allows their easy reuse for different integrals within a given shell combination. The implementation of this new algorithm is described and its performance is analyzed.

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Citations

Apr 3, 2012·Physical Chemistry Chemical Physics : PCCP·Xiangqian HuWeitao Yang
Jul 15, 2015·The Journal of Chemical Physics·Chenchen SongTodd J Martínez
Mar 19, 2015·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Dennis R SalahubAurélien de la Lande
Dec 18, 2016·The Journal of Chemical Physics·Rogelio Isaac Delgado-VenegasAndreas M Köster
Aug 24, 2017·The Journal of Chemical Physics·Robert A Shaw, J Grant Hill
Jul 17, 2020·The Journal of Chemical Physics·Qiming SunGarnet Kin-Lic Chan
Dec 5, 2008·The Journal of Physical Chemistry. a·Charles E JonesA W Castleman
Apr 20, 2021·Journal of Computational Chemistry·Gabriela Dias-da-SilvaMauricio D Coutinho-Neto
Dec 12, 2020·ACS Applied Materials & Interfaces·Kanika AnandCorinne Lacaze-Dufaure
Apr 1, 2017·The Journal of Physical Chemistry. a·Ranajit SahaPratim K Chattaraj
Feb 22, 2018·The Journal of Physical Chemistry. a·Simon C McKenziePeter M W Gill

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