A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

A linear-scaling scheme for estimating the electronic energy, gradients, and Hessian of a
large molecule at ab initio level of theory based on fragment set cardinality is presented …

Fragmentation methods such as the many-body expansion (MBE) are a common strategy to
model large systems by partitioning energies into a hierarchy of decreasingly significant …

An efficient and accurate electronic structure method for clusters of weakly interacting
molecules has been proposed, on the basis of the pair-interaction method of Kitaura et al …

Conspectus The development of more efficient and more accurate ways to represent
reactive potential energy surfaces is a requirement for extending the simulation of large …

Two critical extensions to our fast, accurate, and easy-to-implement binary or ternary
interaction method for weakly interacting molecular clusters [S. Hirata et al, Mol. Phys. 103 …

We have applied the electrostatically embedded many-body (EE-MB) method truncated at
the two-body level (also called the pairwise additive EE-MB method or the EE-PA …

Longstanding conventional wisdom dictates that the widely used Many-Body Expansion
(MBE) converges rapidly by the four-body term when applied to large chemical systems. We …

The traditional many-body expansion in which a system's energy is expressed in terms of
the energies of its constituent monomers, dimers, trimers, etc. has recently been …

High level ab initio investigations on molecular clusters are generally restricted to those of
small size essentially due to the nonlinear scaling of corresponding computational cost …