Adiabatic state preparation of correlated wave functions with nonlinear scheduling functions and broken-symmetry wave functions

Adiabatic state preparation (ASP) can generate the correlated wave function by simulating the time evolution of wave function under the time-dependent Hamiltonian that interpolates the Fock operator and the full electronic Hamiltonian. However, ASP is inherently unsuitable for studying strongly corr...

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Published inCommunications chemistry Vol. 5; no. 1; p. 84
Main Authors Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 25.07.2022
Nature Publishing Group
Nature Portfolio
Subjects
639/638/563/758
639/638/563/980
Adiabatic flow
Beryllium hydrides
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Circuits
Computers
Correlation
Mathematical analysis
Operators (mathematics)
Potential energy
Quantum chemistry
Quantum computing
Scheduling
Self consistent fields
Simulation
Symmetry
Time dependence
Wave functions
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Abstract Adiabatic state preparation (ASP) can generate the correlated wave function by simulating the time evolution of wave function under the time-dependent Hamiltonian that interpolates the Fock operator and the full electronic Hamiltonian. However, ASP is inherently unsuitable for studying strongly correlated systems, and furthermore practical computational conditions for ASP are unknown. In quest for the suitable computational conditions for practical applications of ASP, we performed numerical simulations of ASP in the potential energy curves of N 2 , BeH 2 , and in the C 2 v quasi-reaction pathway of the Be atom insertion to the H 2 molecule, examining the effect of nonlinear scheduling functions and the ASP with broken-symmetry wave functions with the S 2 operator as the penalty term, contributing to practical applications of quantum computing to quantum chemistry. Eventually, computational guidelines to generate the correlated wave functions having the square overlap with the complete-active space self-consistent field wave function close to unity are discussed. Adiabatic state preparation (ASP) can generate correlated wave functions for quantum chemical calculations, but is inherently unsuitable for studying strongly correlated systems. Here, the authors perform numerical simulations of ASP for the ground state wave functions of molecules with strongly correlated electrons and propose practical conditions for preparation of close-to-exact correlated wave functions.
AbstractList Adiabatic state preparation (ASP) can generate the correlated wave function by simulating the time evolution of wave function under the time-dependent Hamiltonian that interpolates the Fock operator and the full electronic Hamiltonian. However, ASP is inherently unsuitable for studying strongly correlated systems, and furthermore practical computational conditions for ASP are unknown. In quest for the suitable computational conditions for practical applications of ASP, we performed numerical simulations of ASP in the potential energy curves of N 2 , BeH 2 , and in the C 2 v quasi-reaction pathway of the Be atom insertion to the H 2 molecule, examining the effect of nonlinear scheduling functions and the ASP with broken-symmetry wave functions with the S 2 operator as the penalty term, contributing to practical applications of quantum computing to quantum chemistry. Eventually, computational guidelines to generate the correlated wave functions having the square overlap with the complete-active space self-consistent field wave function close to unity are discussed. Adiabatic state preparation (ASP) can generate correlated wave functions for quantum chemical calculations, but is inherently unsuitable for studying strongly correlated systems. Here, the authors perform numerical simulations of ASP for the ground state wave functions of molecules with strongly correlated electrons and propose practical conditions for preparation of close-to-exact correlated wave functions.
Adiabatic state preparation (ASP) can generate the correlated wave function by simulating the time evolution of wave function under the time-dependent Hamiltonian that interpolates the Fock operator and the full electronic Hamiltonian. However, ASP is inherently unsuitable for studying strongly correlated systems, and furthermore practical computational conditions for ASP are unknown. In quest for the suitable computational conditions for practical applications of ASP, we performed numerical simulations of ASP in the potential energy curves of N , BeH , and in the C quasi-reaction pathway of the Be atom insertion to the H molecule, examining the effect of nonlinear scheduling functions and the ASP with broken-symmetry wave functions with the S operator as the penalty term, contributing to practical applications of quantum computing to quantum chemistry. Eventually, computational guidelines to generate the correlated wave functions having the square overlap with the complete-active space self-consistent field wave function close to unity are discussed.
Abstract Adiabatic state preparation (ASP) can generate the correlated wave function by simulating the time evolution of wave function under the time-dependent Hamiltonian that interpolates the Fock operator and the full electronic Hamiltonian. However, ASP is inherently unsuitable for studying strongly correlated systems, and furthermore practical computational conditions for ASP are unknown. In quest for the suitable computational conditions for practical applications of ASP, we performed numerical simulations of ASP in the potential energy curves of N 2 , BeH 2 , and in the C 2 v quasi-reaction pathway of the Be atom insertion to the H 2 molecule, examining the effect of nonlinear scheduling functions and the ASP with broken-symmetry wave functions with the S 2 operator as the penalty term, contributing to practical applications of quantum computing to quantum chemistry. Eventually, computational guidelines to generate the correlated wave functions having the square overlap with the complete-active space self-consistent field wave function close to unity are discussed.
Adiabatic state preparation (ASP) can generate the correlated wave function by simulating the time evolution of wave function under the time-dependent Hamiltonian that interpolates the Fock operator and the full electronic Hamiltonian. However, ASP is inherently unsuitable for studying strongly correlated systems, and furthermore practical computational conditions for ASP are unknown. In quest for the suitable computational conditions for practical applications of ASP, we performed numerical simulations of ASP in the potential energy curves of N2, BeH2, and in the C2v quasi-reaction pathway of the Be atom insertion to the H2 molecule, examining the effect of nonlinear scheduling functions and the ASP with broken-symmetry wave functions with the S2 operator as the penalty term, contributing to practical applications of quantum computing to quantum chemistry. Eventually, computational guidelines to generate the correlated wave functions having the square overlap with the complete-active space self-consistent field wave function close to unity are discussed.Adiabatic state preparation (ASP) can generate correlated wave functions for quantum chemical calculations, but is inherently unsuitable for studying strongly correlated systems. Here, the authors perform numerical simulations of ASP for the ground state wave functions of molecules with strongly correlated electrons and propose practical conditions for preparation of close-to-exact correlated wave functions.
Adiabatic state preparation (ASP) can generate correlated wave functions for quantum chemical calculations, but is inherently unsuitable for studying strongly correlated systems. Here, the authors perform numerical simulations of ASP for the ground state wave functions of molecules with strongly correlated electrons and propose practical conditions for preparation of close-to-exact correlated wave functions.
ArticleNumber 84
Author Shiomi, Daisuke
Toyota, Kazuo
Sato, Kazunobu
Takui, Takeji
Sugisaki, Kenji
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  givenname: Takeji
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  surname: Takui
  fullname: Takui, Takeji
  email: takui@sci.osaka-cu.ac.jp
  organization: Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University, Research Support Department/University Research Administrator Center, University Administration Division, Osaka City University, 3-3-138 Sugimoto, Sumiyoshi-ku
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SSID ssj0002013778
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Snippet Adiabatic state preparation (ASP) can generate the correlated wave function by simulating the time evolution of wave function under the time-dependent...
Abstract Adiabatic state preparation (ASP) can generate the correlated wave function by simulating the time evolution of wave function under the time-dependent...
Adiabatic state preparation (ASP) can generate correlated wave functions for quantum chemical calculations, but is inherently unsuitable for studying strongly...
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SubjectTerms 639/638/563/758
639/638/563/980
Adiabatic flow
Beryllium hydrides
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Circuits
Computers
Correlation
Mathematical analysis
Operators (mathematics)
Potential energy
Quantum chemistry
Quantum computing
Scheduling
Self consistent fields
Simulation
Symmetry
Time dependence
Wave functions
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Title Adiabatic state preparation of correlated wave functions with nonlinear scheduling functions and broken-symmetry wave functions
URI https://link.springer.com/article/10.1038/s42004-022-00701-8
https://www.ncbi.nlm.nih.gov/pubmed/36698020
https://www.proquest.com/docview/2694137845
https://search.proquest.com/docview/2769996416
https://pubmed.ncbi.nlm.nih.gov/PMC9814591
https://doaj.org/article/526a5ccd2bcd41afbf42f9c3a945f45e
Volume 5
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