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arXiv:1704.08564 · Reports on Mathematical Physics

Local Density Matrices of Many-Body States in the Constant Weight Subspaces

Jianxin Chen, Muxin Han, Youning Li, Bei Zeng, Jie Zhou

Published Jun 1, 2019• 1 citation
arXivHTMLPDF
DOI
10.1016/s0034-4877(19)30049-7

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Quantum Krylov subspace diagonalization is a prominent candidate for early fault-tolerant quantum simulation of many-body and molecular systems, but so far, the focus has been mainly on computing ground-state energies. We go beyond this by deriving analytical first-order derivatives for quantum Krylov methods and show how to obtain relaxed one and two particle reduced density matrices of the Krylov eigenstates. The direct approach to measuring these matrices requires a number of distinct measurement that scales quadratically with the Krylov dimension D . Here, we show how to reduce this scaling to a constant. This is done by leveraging quantum signal processing to prepare Krylov eigenstates, including excited states, in depth linear in D . We also compare several measurement schemes for efficiently obtaining the expectation value of an operator with states prepared using quantum signal processing. We validate our approach by computing the nuclear gradient of a small molecule and estimating its variance.
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