Accurate and Interpretable Representation of Correlated Electronic Structure via Tensor Product Selected CI
Faraday Discussions(2024)
摘要
The task of computing wavefunctions that are accurate, yet simple enough
mathematical objects to use for reasoning has long been a challenge in quantum
chemistry. The difficulty in drawing physical conclusions from a wavefunction
is often related to the generally large number of configurations with similar
weights. In Tensor Product Selected CI, we use a locally correlated tensor
product state basis, which has the effect of concentrating the weight of a
state onto a smaller number of physically interpretable degrees of freedom. In
this paper, we apply TPSCI to a series of three molecular systems ranging in
separability, one of which is the first application of TPSCI to an open-shell
bimetallic system. For each of these systems, we obtain accurate solutions to
large active spaces, and analyze the resulting wavefunctions through a series
of different approaches including (i) direct inspection of the TPS basis
coefficients, (ii) construction of Bloch effective Hamiltonians, and (iii)
computation of cluster correlation functions.
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