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Journal Articles

Nonlinear optical spectroscopy of open quantum systems

Open Access
Haoran Sun, Upendra Harbola, Shaul Mukamel, Michael Galperin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074108 (2025)
https://doi.org/10.1063/5.0253434
Published: February 2025
View articletitled, Nonlinear optical spectroscopy of open quantum systems
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Journal Articles

Joint approximate diagonalization approach to quasiparticle self-consistent GW calculations

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Ivan Duchemin, Xavier Blase
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054121 (2025)
https://doi.org/10.1063/5.0250929
Published: February 2025
View articletitled, Joint approximate diagonalization approach to quasiparticle self-consistent GW calculations
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Journal Articles

Defect-induced modification of electronic and optical properties of CeO2 unveiled by many-body Green’s function theory

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Mengyu Zhang, Yiting Song, Ya-nan Jiang, Yuchen Ma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054107 (2025)
https://doi.org/10.1063/5.0235315
Published: February 2025
View articletitled, Defect-induced modification of electronic and optical properties of CeO2 unveiled by many-body Green’s function theory
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Journal Articles

Excited state properties from the Bethe–Salpeter equation: State-to-state transitions and spin–orbit coupling

Open Access
Paula Himmelsbach, Christof Holzer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244105 (2024)
https://doi.org/10.1063/5.0244254
Published: December 2024
View articletitled, Excited state properties from the Bethe–Salpeter equation: State-to-state transitions and spin–orbit coupling
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Journal Articles

Excited states from GW/BSE and Hartree–Fock theory: Effects of polarizability and transition type on accuracy of excited state energies

Open Access
David T. Waide, Charles H. Patterson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 224108 (2024)
https://doi.org/10.1063/5.0236385
Published: December 2024
View articletitled, Excited states from GW/BSE and Hartree–Fock theory: Effects of polarizability and transition type on accuracy of excited state energies
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Journal Articles

Calculation of divergenceless magnetically induced current density in molecules

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Guglielmo Monaco, Francesco F. Summa, Riccardo Zanasi, Raphael J. F. Berger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194105 (2024)
https://doi.org/10.1063/5.0242319
Published: November 2024
View articletitled, Calculation of divergenceless magnetically induced current density in molecules
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Journal Articles

All-electron first-principles GWΓ simulations for accurately predicting core-electron binding energies considering first-order three-point vertex corrections

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Kenta Yoneyama, Yoshifumi Noguchi, Kaoru Ohno
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154102 (2024)
https://doi.org/10.1063/5.0227580
Published: October 2024
View articletitled, All-electron first-principles GWΓ simulations for accurately predicting core-electron binding energies considering first-order three-point vertex corrections
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Journal Articles

GW with hybrid functionals for large molecular systems

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Tucker Allen, Minh Nguyen, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114116 (2024)
https://doi.org/10.1063/5.0219839
Published: September 2024
View articletitled, GW with hybrid functionals for large molecular systems
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Journal Articles

Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: Theory, implementation, and role of the Green’s function second-order exchange for intermolecular interactions

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Pavel Pokhilko, Chia-Nan Yeh, Miguel A. Morales, Dominika Zgid
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084108 (2024)
https://doi.org/10.1063/5.0215954
Published: August 2024
View articletitled, Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: Theory, implementation, and role of the Green’s function second-order exchange for intermolecular interactions
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Journal Articles

Erratum: “Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW” [J. Chem. Phys. 155, 214702 (2021)]

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Gyanu P. Kafle, Zhen-Fei Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 089901 (2024)
https://doi.org/10.1063/5.0230977
Published: August 2024
View articletitled, Erratum: “Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW” [J. Chem. Phys. 155, 214702 (2021)]
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Journal Articles

Reaction barriers at metal surfaces computed using the random phase approximation: Can we beat DFT in the generalized gradient approximation?

Open Access
B. Oudot, K. Doblhoff-Dier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054708 (2024)
https://doi.org/10.1063/5.0220465
Published: August 2024
View articletitled, Reaction barriers at metal surfaces computed using the random phase approximation: Can we beat DFT in the generalized gradient approximation?
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Journal Articles

Theoretical study of short-range exchange interaction based on semiconductor dielectric function model toward time-dependent dielectric density functional theory

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Tomomi Shimazaki, Masanori Tachikawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014107 (2024)
https://doi.org/10.1063/5.0207751
Published: July 2024
View articletitled, Theoretical study of short-range exchange interaction based on semiconductor dielectric function model toward time-dependent dielectric density functional theory
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Journal Articles

Assessing the accuracy of TD-DFT excited-state geometries through optimal tuning with GW energy levels

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Iryna Knysh, Denez Raimbault, Ivan Duchemin, Xavier Blase, Denis Jacquemin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144115 (2024)
https://doi.org/10.1063/5.0203818
Published: April 2024
View articletitled, Assessing the accuracy of TD-DFT excited-state geometries through optimal tuning with GW energy levels
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Includes: Supplementary data
Journal Articles

Excitons, optical spectra, and electronic properties of semiconducting Hf-based MXenes

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Nilesh Kumar, Miroslav Kolos, Sitangshu Bhattacharya, František Karlický
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124707 (2024)
https://doi.org/10.1063/5.0197238
Published: March 2024
View articletitled, Excitons, optical spectra, and electronic properties of semiconducting Hf-based MXenes
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Includes: Supplementary data
Journal Articles

Can GW handle multireference systems?

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Abdallah Ammar, Antoine Marie, Mauricio Rodríguez-Mayorga, Hugh G. A. Burton, Pierre-François Loos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114101 (2024)
https://doi.org/10.1063/5.0196561
Published: March 2024
View articletitled, Can GW handle multireference systems?
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Includes: Supplementary data
Journal Articles

Liouvillian exceptional points of an open driven two-level system

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Nikhil Seshadri, Anqi Li, Michael Galperin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044116 (2024)
https://doi.org/10.1063/5.0177714
Published: January 2024
View articletitled, Liouvillian exceptional points of an open driven two-level system
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Journal Articles

Significant contributions of second-order exchange terms in GW electron–hole interaction kernel for charge-transfer excitations

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Satoka Yamada, Yoshifumi Noguchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234105 (2023)
https://doi.org/10.1063/5.0178723
Published: December 2023
View articletitled, Significant contributions of second-order exchange terms in GW electron–hole interaction kernel for charge-transfer excitations
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Includes: Supplementary data
Journal Articles

The three channels of many-body perturbation theory: GW, particle–particle, and electron–hole T-matrix self-energies

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Roberto Orlando, Pina Romaniello, Pierre-François Loos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184113 (2023)
https://doi.org/10.1063/5.0176898
Published: November 2023
View articletitled, The three channels of many-body perturbation theory: GW, particle–particle, and electron–hole T-matrix self-energies
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Includes: Supplementary data
Journal Articles

Many-body GW calculations with very large scale polarizable environments made affordable: A fully ab initio QM/QM approach

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David Amblard, Xavier Blase, Ivan Duchemin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164107 (2023)
https://doi.org/10.1063/5.0168755
Published: October 2023
View articletitled, Many-body GW calculations with very large scale polarizable environments made affordable: A fully ab initio QM/QM approach
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Includes: Supplementary data
Journal Articles

A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies

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Ernest Opoku, Filip Pawłowski, J. V. Ortiz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124109 (2023)
https://doi.org/10.1063/5.0168779
Published: September 2023
View articletitled, A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies
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Includes: Supplementary data