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Issue 124, 2015
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Compact wavefunctions from compressed imaginary time evolution

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Abstract

Simulation of quantum systems promises to deliver physical and chemical predictions for the frontiers of technology. In this work, we introduce a general and efficient black box method for many-body quantum systems using technology from compressed sensing to find compact wavefunctions without detailed knowledge of the system. No knowledge is assumed in the structure of the problem other than correct particle statistics. As an application, we use this technique to compute ground state electronic wavefunctions of hydrogen fluoride and recover 98% of the basis set correlation energy or equivalently 99.996% of the total energy with 50 configurations out of a possible 107.

Graphical abstract: Compact wavefunctions from compressed imaginary time evolution

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Publication details

The article was received on 20 Jul 2015, accepted on 09 Nov 2015 and first published on 17 Nov 2015


Article type: Paper
DOI: 10.1039/C5RA23047K
Citation: RSC Adv., 2015,5, 102277-102283
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    Compact wavefunctions from compressed imaginary time evolution

    J. R. McClean and A. Aspuru-Guzik, RSC Adv., 2015, 5, 102277
    DOI: 10.1039/C5RA23047K

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