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Bootstrap Embedding on a Quantum Computer

delete2023-03-31
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OA
AI
Y
Yuan Liu *
O
Oinam Romesh Meitei
Z
Zachary E. Chin
A
Arkopal Dutt
M
Max Tao
I
Isaac L. Chuang
T
Troy Van Voorhis *
DOI：10.1021/acs.jctc.3c00012delete
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Abstract

Abstract

En 中文
We extend molecular bootstrap embedding to make it appropriate for implementation on a quantum computer. This enables solution of the electronic structure problem of a large molecule as an optimization problem for a composite Lagrangian governing fragments of the total system, in such a way that fragment solutions can harness the capabilities of quantum computers. By employing state-of-art quantum subroutines including the quantum SWAP test and quantum amplitude amplification, we show how a quadratic speedup can be obtained over the classical algorithm, in principle. Utilization of quantum computation also allows the algorithm to match -at little additional computational cost -full density matrices at fragment boundaries, instead of being limited to 1-RDMs. Current quantum computers are small, but quantum bootstrap embedding provides a potentially generalizable strategy for harnessing such small machines through quantum fragment matching.
Keywords:
DENSITY-MATRIX
MONTE-CARLO
ELECTRONIC-STRUCTURE
CHEMISTRY
SIMULATIONS
ALGORITHM
DYNAMICS
SYSTEMS

Journal

Journal of Chemical Theory and Computation cover
Journal of Chemical Theory and Computation
IF:
5.5
Papers:
1.1W
Citations:
5.4W

Organization

No organization information available