ArticleJournal of chemical theory and computation2026
Reduced Density Matrix and Cumulant Approximations of Quantum Linear Response.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Linear response (LR) is an important tool in the computational chemist's toolbox. It is therefore unsurprising that the emergence of quantum computers has led to a quantum counterpart known as quantum LR (qLR). However, the current quantum era of near-term intermediate-scale quantum (NISQ) computers is dominated by noise, short decoherence times, and slow measurement speeds. It is therefore of interest to find approximations that can greatly reduce the quantum workload while only slightly impacting the quality of a method. In an effort to achieve this, we approximate the naive qLR with the singles and doubles (qLRSD) method, by either directly approximating the reduced density matrices (RDMs) or indirectly through their respective reduced density cumulants (RDCs). We present an analysis of the measurement costs associated with qLR using RDMs and report qLR results for model hydrogen ladder systems; for varying active space sizes in OCS, SeH
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