Near- and long-term quantum algorithmic approaches for vibrational spectroscopy
نویسندگان
چکیده
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant anharmonicity mode coupling are present, problem classically intractable for just few atoms. Here, we outline set quantum algorithms solving molecular both near- long-term computers. There previously unaddressed characteristics this which require approaches distinct most instances commonly studied simulation electronic structure: many eigenstates often desired, states interest far ground state (requiring methods "zooming in" some energy window), transition amplitudes with respect non-unitary Hermitian operator must be calculated. We address these hurdles consider four Hamiltonians. Finally importantly, give analytical numerical results suggest that, given precision, instance will simulatable on computer before an instance. These imply that more focus information community ought shift toward scientifically industrially important problems.
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2021
ISSN: ['1538-4446', '1050-2947', '1094-1622']
DOI: https://doi.org/10.1103/physreva.104.062419