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All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems.

Publication ,  Journal Article
Zhou, R; Yao, Y; Blum, V; Ren, X; Kanai, Y
Published in: Journal of chemical theory and computation
January 2025

Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using numeric atom-centered orbital basis sets (Liu, C. J. Chem. Phys. 2020, 152, 044105). We present our recent developments in implementing this formalism for extended periodic systems. We discuss its numerical implementation and various convergence tests pertaining to numerical atom-centered orbitals, auxiliary basis sets for the resolution-of-identity formalism, and Brillouin zone sampling. Several proof-of-principle examples are presented to compare with other formalisms, illustrating the new all-electron BSE@GW method for extended periodic systems.

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Published In

Journal of chemical theory and computation

DOI

EISSN

1549-9626

ISSN

1549-9618

Publication Date

January 2025

Volume

21

Issue

1

Start / End Page

291 / 306

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry
 

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Zhou, R., Yao, Y., Blum, V., Ren, X., & Kanai, Y. (2025). All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems. Journal of Chemical Theory and Computation, 21(1), 291–306. https://doi.org/10.1021/acs.jctc.4c01245
Zhou, Ruiyi, Yi Yao, Volker Blum, Xinguo Ren, and Yosuke Kanai. “All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems.Journal of Chemical Theory and Computation 21, no. 1 (January 2025): 291–306. https://doi.org/10.1021/acs.jctc.4c01245.
Zhou R, Yao Y, Blum V, Ren X, Kanai Y. All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems. Journal of chemical theory and computation. 2025 Jan;21(1):291–306.
Zhou, Ruiyi, et al. “All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems.Journal of Chemical Theory and Computation, vol. 21, no. 1, Jan. 2025, pp. 291–306. Epmc, doi:10.1021/acs.jctc.4c01245.
Zhou R, Yao Y, Blum V, Ren X, Kanai Y. All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems. Journal of chemical theory and computation. 2025 Jan;21(1):291–306.
Journal cover image

Published In

Journal of chemical theory and computation

DOI

EISSN

1549-9626

ISSN

1549-9618

Publication Date

January 2025

Volume

21

Issue

1

Start / End Page

291 / 306

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry