Reduced Density Matrix and Cumulant Approximations of Quantum Linear Response.

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

SUBMITTER: von Buchwald TJ 

PROVIDER: S-EPMC12937105 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature