Evaluating Ground State Energies of Chemical Systems with Low-Depth Quantum Circuits and High Accuracy
Shuo Sun, Chandan Kumar, Kevin Shen, Elvira Shishenina, Christian B. Mendl
TL;DR
This paper introduces a new quantum computing method that reduces the number of parameters needed for accurate chemical simulations.
Contribution
The novel contribution is an enhanced QCC ansatz for VQE that reduces parameters while maintaining accuracy.
Findings
The enhanced QCC ansatz requires only n parameters instead of n + 2m.
The method achieves high accuracy for ground state energies of strongly correlated molecules.
Experiments on real quantum hardware demonstrate the practicality of the approach.
Abstract
Quantum computers have the potential to efficiently solve the electronic structure problem but are currently limited by noise and shallow circuits. We present an enhanced Variational Quantum Eigensolver (VQE) ansatz based on the Qubit Coupled Cluster (QCC) approach that requires optimization of only n parameters, where n is the number of Pauli string generators, rather than the typical n + 2m parameters, where m is the number of qubits. We evaluate the ground state energies and molecular dissociation curves of strongly correlated molecules, namely O3 and Li4, using active spaces of varying sizes in conjunction with our enhanced QCC ansatz, Unitary Coupled Cluster Single–Double (UCCSD) ansatz, and the classical Coupled Cluster Singles and Doubles (CCSD) method. Compared to UCCSD, our approach significantly reduces the number of parameters while maintaining high accuracy. Numerical…
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Taxonomy
TopicsQuantum Computing Algorithms and Architecture · Machine Learning in Materials Science · Quantum Information and Cryptography