期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 16, 期 4, 页码 2236-2245出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b01125
关键词
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资金
- U.S. Department of Energy [DE-SC0019374]
- Molecular Sciences Software Institute under NSF [ACI-1547580]
We introduce a multireference selected quantum Krylov (MRSQK) algorithm suitable for quantum simulation of many-body problems. MRSQK is a low-cost alternative to the quantum phase estimation algorithm that generates a target state as a linear combination of non-orthogonal Krylov basis states. This basis is constructed from a set of reference states via real-time evolution; thus, avoiding the numerical optimization of parameters. An efficient algorithm for the evaluation of the off-diagonal matrix elements of the overlap and Hamiltonian matrices is discussed and a selection procedure is introduced to identify a basis of orthogonal references that ameliorates the linear dependency problem. Preliminary benchmarks on linear H-6, H-8, and BeH2 indicate that MRSQK can predict the energy of these systems accurately using very compact Krylov bases.
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