The Localized Active Space Method with Unitary Selective Coupled Cluster
arxiv(2024)
摘要
We introduce a hybrid quantum-classical algorithm, the localized active space
unitary selective coupled cluster singles and doubles (LAS-USCCSD) method.
Derived from the localized active space unitary coupled cluster (LAS-UCCSD)
method, LAS-USCCSD first performs a classical LASSCF calculation, then
selectively identifies the most important parameters (cluster amplitudes used
to build the multireference UCC ansatz) for restoring inter-fragment
interaction energy using this reduced set of parameters with the variational
quantum eigensolver method. We benchmark LAS-USCCSD against LAS-UCCSD by
calculating the total energies of (H_2)_2, (H_2)_4 and
trans-butadiene, and the magnetic coupling constant for a bimetallic
compound [Cr_2(OH)_3(NH_3)_6]^3+. For these systems, we find that
LAS-USCCSD reduces the number of required parameters and thus the circuit depth
by at least one order of magnitude, an aspect which is important for the
practical implementation of multireference hybrid quantum-classical algorithms
like LAS-UCCSD on near-term quantum computers.
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