Efficient construction of involutory linear combinations of anti-commuting Pauli generators for large-scale iterative qubit coupled cluster calculations

• URL: http://arxiv.org/abs/2301.10690v1
• Date: Wed, 25 Jan 2023 16:52:02 GMT
• Title: Efficient construction of involutory linear combinations of anti-commuting Pauli generators for large-scale iterative qubit coupled cluster calculations
• Authors: Ilya G. Ryabinkin, Andrew J. Jena, and Scott N. Genin
• Abstract summary: We present an efficient method for construction of a fully anti-commutative set of Pauli generators. The algorithm complexity is linear in the size of the X set and quadratic in the number of qubits. The resulting anti-commutative sets are used to construct the qubit coupled cluster Ansatz.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: We present an efficient method for construction of a fully anti-commutative set of Pauli generators (elements of the Pauli group) from a commutative set of operators that are composed exclusively from Pauli $\hat x_i$ operators (purely X generators) and sorted by an associated numerical measure, such as absolute energy gradients. Our approach uses the Gauss-Jordan elimination applied to a binary matrix that encodes the set of X generators to bring it to the reduced row echelon form, followed by the construction of an anti-commutative system in a standard basis by means of a modified Jordan-Wigner transformation and returning to the original basis. The algorithm complexity is linear in the size of the X set and quadratic in the number of qubits. The resulting anti-commutative sets are used to construct the qubit coupled cluster Ansatz with involutory linear combinations of anti-commuting Paulis (QCC-ILCAP) proposed in [J. Chem. Theory Comput. 2021, 17, 1, 66-78]. We applied the iterative qubit coupled cluster method with the QCC-ILCAP Ansatz to calculations of ground-state potential energy curves for symmetric stretching of the water molecule (36 qubits) and dissociation of N$_2$ (56 qubits).

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