Update of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:mi mathvariant="script">H</mml:mi><mml:mi mathvariant="normal">Φ</mml:mi></mml:math>: Newly added functions and methods in versions 2 and 3

Ido, Kota; Kawamura, Mitsuaki; Motoyama, Yuichi; Yoshimi, Kazuyoshi; Yamaji, Youhei; Todo, Synge; Kawashima, Naoki; Misawa, Takahiro

doi:10.1016/j.cpc.2024.109093

Computer Physics Communications

2024

DOI: 10.1016/j.cpc.2024.109093

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Update of HΦ: Newly added functions and methods in versions 2 and 3

Kota Ido,

Mitsuaki Kawamura,

Yuichi Motoyama

et al.

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Cited by 3 publications

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Ab initio extended Hubbard model of short polyenes for efficient quantum computing

Yoshida,

Takemori,

Mizukami

2024

The Journal of Chemical Physics

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We propose introducing an extended Hubbard Hamiltonian derived via the ab initio downfolding method, which was originally formulated for periodic materials, toward efficient quantum computing of molecular electronic structure calculations. By utilizing this method, the first-principles Hamiltonian of chemical systems can be coarse-grained by eliminating the electronic degrees of freedom in higher energy space and reducing the number of terms of electron repulsion integral from O(N4) to O(N2). Our approach is validated numerically on the vertical excitation energies and excitation characters of ethylene, butadiene, and hexatriene. The dynamical electron correlation is incorporated within the framework of the constrained random phase approximation in advance of quantum computations, and the constructed models capture the trend of experimental and high-level quantum chemical calculation results. As expected, the L1-norm of the fermion-to-qubit mapped model Hamiltonians is significantly lower than that of conventional ab initio Hamiltonians, suggesting improved scalability of quantum computing. Those numerical outcomes and the results of the simulation of excited-state sampling demonstrate that the ab initio extended Hubbard Hamiltonian may hold significant potential for quantum chemical calculations using quantum computers.

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Ab initio extended Hubbard model of short polyenes for efficient quantum computing

Yoshida,

Takemori,

Mizukami

2024

The Journal of Chemical Physics

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Possible realization of Kitaev spin liquids in van der Waals heterostructures of α−RuCl3 and CrX3 (
Zhang,
Motome
2024
Phys. Rev. B
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Truncation Error in Series Expansions Linking Microcanonical and Canonical Ensembles

Iwaki

2024

J. Phys. Soc. Jpn.

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Update of HΦ: Newly added functions and methods in versions 2 and 3

Cited by 3 publications

References 70 publications

Ab initio extended Hubbard model of short polyenes for efficient quantum computing

Ab initio extended Hubbard model of short polyenes for efficient quantum computing

Possible realization of Kitaev spin liquids in van der Waals heterostructures of α−RuCl3 and CrX3 (
Zhang,
Motome
2024
Phys. Rev. B
0
0
0
0
View full text Add to dashboard Cite

Truncation Error in Series Expansions Linking Microcanonical and Canonical Ensembles

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Update of HΦ: Newly added functions and methods in versions 2 and 3

Cited by 3 publications

References 70 publications

Ab initio extended Hubbard model of short polyenes for efficient quantum computing

Ab initio extended Hubbard model of short polyenes for efficient quantum computing

Possible realization of Kitaev spin liquids in van der Waals heterostructures of α−RuCl3 and CrX3 ( Zhang, Motome 2024Phys. Rev. B0000View full textAdd to dashboardCite

Truncation Error in Series Expansions Linking Microcanonical and Canonical Ensembles

Contact Info

Product

Resources

About

Possible realization of Kitaev spin liquids in van der Waals heterostructures of α−RuCl3 and CrX3 (
Zhang,
Motome
2024
Phys. Rev. B
0
0
0
0
View full text Add to dashboard Cite