I am using a regularized
form of linearized coupled-cluster theory to develop a direct
molecular dynamics code for the simulation of small molecule reactions
of importance to combustion. Because of the high energy and multiple
pathways and states in these reactions, it is important to properly
treat the electronic structure, using a method such as coupled-cluster
theory.
Improved Efficiency in correlated methods
Correlated electronic structure methods often have a great deal of
extraneous information. In particular, the one-particle basis sets in a
correlated calculation contain many functions that are unnecessary to
accurately treat the system. One method to reduce these redundancies is
using the frozen natural orbital coupled-cluster methods, as discussed
in [FNO1] and [FNO2].
Bond breaking with Coupled-cluster Theory
Coupled-cluster methods are exceedingly efficient at describing the
dynamic correlation effects that dominate electron structure at
equilibrium, but do a far poorer job along a bond breaking curve. Some
work to address this problem in perturbative triple excitations
corrections can be found in publications [LamCC1] and [LamCC2].
