Kavli Affiliate: Birgitta Whaley
| First 5 Authors: Avijit Shee, Fabian M. Faulstich, Birgitta Whaley, Lin Lin, Martin Head-Gordon
| Summary:
We develop a static quantum embedding scheme, utilizing projection equations
to solve coupled cluster (CC) amplitudes. To reduce the computational cost (for
example, of a large basis set calculation), we solve the local fragment problem
using a high-level coupled cluster method and address the environment problem
with a lower-level M{o}ller-Plesset (MP) perturbative method. This embedding
approach is consistently formulated within the coupled cluster framework and
will be called MP-CC. We demonstrate the effectiveness of our method through
several prototypical molecular examples by analyzing a global quantity, that
is, the total correlation energy of the system in the study of potential energy
curves (PEC) and thermochemical reaction energies. We have shown that our
method can achieve comparable accuracy both with a small and large basis set
when the fragment Hilbert space size remains the same. Additionally, our
results indicate that increasing the fragment size can systematically enhance
the accuracy of observables, approaching the precision of the full coupled
cluster solver.
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