Efficient Calculations
of Dispersion Energies for
Nanoscale Systems from Coupled Density Response Functions
- Publication date
- Publisher
Abstract
Dispersion energies computed from coupled Kohn–Sham
(CKS)
dynamic density–density response functions are known to be
highly accurate. At the same time, the computational algorithm is
of only modest complexity compared to other accurate methods of dispersion
energy calculation. We present a new implementation of this algorithm
that removes several computational barriers present in current implementations
and enables calculations of dispersion energies for systems with more
than 200 atoms using more than 5000 basis functions. The improvements
were mainly achieved by reorganizing the algorithm to minimize memory
and disk usage. We present applications to two systems: the buckycatcher
complex with fullerene and the vancomycin complex with a diacetyl-Lys-d-Ala-d-Ala bacterial wall precursor, both calculations
performed with triple-ζ-quality basis sets. Our implementation
makes it possible to use <i>ab initio</i> computed dispersion
energies in popular “density functional theory plus dispersion”
approaches