Double asymptotic expansion of three-center electronic repulsion integrals

作者：Alvarez Ibarra A^*; Koester A M

来源：Journal of Chemical Physics, 2013, 139(2): 024102.

DOI：10.1063/1.4812183

A double asymptotic expansion for the evaluation of three-center electron repulsion integrals (ERIs) in the long-range limit is presented. For the definition of this limit, a natural division of space based on the atomic coordinates and basis function exponents in utilized. The resulting analytical expression for the calculation of three-center ERIs in the long-range limit are implemented in the density functional theory program deMon2k. Validation and benchmark calculations of n-alkanes, hydrogen saturated graphene sheets and hydrogen saturated diamond blocks are discussed. It is shown that for a sufficient large number of long-range ERIs, the linear scaling regime is reached.

• 出版日期2013-7-14