Intracule functional models. II. Analytically integrable kernels.
We present, within the framework of intracule functional theory (IFT), a class of kernels whose correlation integrals can be found in closed form. This approach affords three major advantages over other kernels that we have considered previously; ease of implementation, computational efficiency, and numerical stability. We show that even the simplest member of the class yields reasonable estimates of the correlation energies of 18 atomic and 56 molecular systems and we conclude that this kernel class will prove useful in the development of future IFT models.
Crittenden
Deborah L
DL
Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia.
Dumont
Elise E
EE
Gill
Peter M W
PM