ArticleJournal of computational chemistry2026
Improving Energy and Molecular Properties by Convergence of the One-Particle Reduced Density Matrix in Variational Quantum Eigensolvers (VQE).
Article in Journal of computational chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Improving Energy and Molecular Properties by Convergence of the One-Particle Reduced Density Matrix in Variational Quantum Eigensolvers (VQE).Journal of computational chemistry · 2026Article
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4 authors.
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Abstract
The variational quantum eigensolver (VQE) is a relevant method for simulating molecular systems on near-term quantum computers. While its primary application is the estimation of ground-state energies, VQE also produces the one-particle reduced density matrix (1-RDM), from which other relevant molecular properties can be obtained. The accuracy of these properties depends on the reliability and convergence of the 1-RDM, which is not guaranteed by energy-only optimization. Thus, two new algorithms were introduced: VQE* that incorporates the RMSD of consecutive 1-RDM as a convergence criterion and VQE-LD that modifies the cost function by adding to the energy a term involving the RMSD of 1-RDM weighted by a proper factor. These algorithms were tested for protonated methane, CH
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