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arxiv 2007.11624 v3 pith:3VP3C6IQ submitted 2020-07-22 quant-ph

Tailoring Term Truncations for Electronic Structure Calculations Using a Linear Combination of Unitaries

classification quant-ph
keywords methodmagnitudesimulationboundscalculationscombinationelectroniclinear
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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A highly anticipated use of quantum computers is the simulation of complex quantum systems including molecules and other many-body systems. One promising method involves directly applying a linear combination of unitaries (LCU) to approximate a Taylor series by truncating after some order. Here we present an adaptation of that method, optimized for Hamiltonians with terms of widely varying magnitude, as is commonly the case in electronic structure calculations. We show that it is more efficient to apply LCU using a truncation that retains larger magnitude terms as determined by an iterative procedure. We obtain bounds on the simulation error for this generalized truncated Taylor method, and for a range of molecular simulations, we report these bounds as well as exact numerical results. We find that our adaptive method can typically improve the simulation accuracy by an order of magnitude, for a given circuit depth.

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