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Chemical Physics Letters
Article . 2019 . Peer-reviewed
License: CC BY
Data sources: Crossref
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Chemical Physics Letters
Article
License: CC BY
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Open shell electronic state calculations on quantum computers: A quantum circuit for the preparation of configuration state functions based on Serber construction

Authors: Kenji Sugisaki; Satoru Yamamoto; Shigeaki Nakazawa; Kazuo Toyota; Kazunobu Sato; Daisuke Shiomi; Takeji Takui;

Open shell electronic state calculations on quantum computers: A quantum circuit for the preparation of configuration state functions based on Serber construction

Abstract

Abstract Full configuration interaction (full-CI) calculations can be executed efficiently on quantum computers (QCs) by utilizing a quantum phase estimation algorithm (QPEA). In the QPEA-based full-CI on QCs, the preparation of the initial guess wave functions having large overlap with the full-CI root is crucial. Recently, we proposed a quantum circuit to prepare spin symmetry-adapted configuration state functions (CSFs) toward open shell electronic structure calculations of molecules on QCs. Here, we propose an improved quantum circuit, based on Serber construction of spin eigenfunctions, enabling us to prepare CSFs with much less and easier-to-implement quantum gates than the previously proposed one.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
27
Top 10%
Top 10%
Top 10%
hybrid