Gill Peter M W, Loos Pierre-François, Agboola Davids
Research School of Chemistry, Australian National University, Canberra, ACT 2601, Australia.
J Chem Phys. 2014 Dec 28;141(24):244102. doi: 10.1063/1.4903984.
We introduce a new basis function (the spherical Gaussian) for electronic structure calculations on spheres of any dimension D. We find general expressions for the one- and two-electron integrals and propose an efficient computational algorithm incorporating the Cauchy-Schwarz bound. Using numerical calculations for the D = 2 case, we show that spherical Gaussians are more efficient than spherical harmonics when the electrons are strongly localized.
我们引入了一种新的基函数（球高斯函数），用于任意维度D的球体上的电子结构计算。我们找到了单电子和双电子积分的一般表达式，并提出了一种结合柯西 - 施瓦茨界的高效计算算法。通过对D = 2情况的数值计算，我们表明当电子强烈局域化时，球高斯函数比球谐函数更有效。
