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Journal Articles

Joint approximate diagonalization approach to quasiparticle self-consistent GW calculations

Ivan Duchemin, Xavier Blase

J. Chem. Phys. 162, 054121 (2025)

https://doi.org/10.1063/5.0250929

Published: February 2025

View article titled, Joint approximate diagonalization approach to quasiparticle self-consistent GW calculations

Journal Articles

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

Mengyu Zhang, Yiting Song, Ya-nan Jiang, Yuchen Ma

J. Chem. Phys. 162, 054107 (2025)

https://doi.org/10.1063/5.0235315

Published: February 2025

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

Journal Articles

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

Paula Himmelsbach, Christof Holzer

J. Chem. Phys. 161, 244105 (2024)

https://doi.org/10.1063/5.0244254

Published: December 2024

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

Journal Articles

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

David T. Waide, Charles H. Patterson

J. Chem. Phys. 161, 224108 (2024)

https://doi.org/10.1063/5.0236385

Published: December 2024

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

Journal Articles

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

Kenta Yoneyama, Yoshifumi Noguchi, Kaoru Ohno

J. Chem. Phys. 161, 154102 (2024)

https://doi.org/10.1063/5.0227580

Published: October 2024

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

Journal Articles

GW with hybrid functionals for large molecular systems

Tucker Allen, Minh Nguyen, Daniel Neuhauser

J. Chem. Phys. 161, 114116 (2024)

https://doi.org/10.1063/5.0219839

Published: September 2024

View article titled, GW with hybrid functionals for large molecular systems

Journal Articles

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

Gyanu P. Kafle, Zhen-Fei Liu

J. Chem. Phys. 161, 089901 (2024)

https://doi.org/10.1063/5.0230977

Published: August 2024

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

Journal Articles

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

B. Oudot, K. Doblhoff-Dier

J. Chem. Phys. 161, 054708 (2024)

https://doi.org/10.1063/5.0220465

Published: August 2024

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

Journal Articles

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

Tomomi Shimazaki, Masanori Tachikawa

J. Chem. Phys. 161, 014107 (2024)

https://doi.org/10.1063/5.0207751

Published: July 2024

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

Journal Articles

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

Iryna Knysh, Denez Raimbault, Ivan Duchemin, Xavier Blase, Denis Jacquemin

J. Chem. Phys. 160, 144115 (2024)

https://doi.org/10.1063/5.0203818

Published: April 2024

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

Includes: Supplementary data

Journal Articles

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

Nilesh Kumar, Miroslav Kolos, Sitangshu Bhattacharya, František Karlický

J. Chem. Phys. 160, 124707 (2024)

https://doi.org/10.1063/5.0197238

Published: March 2024

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

Includes: Supplementary data

Journal Articles

Can GW handle multireference systems?

Abdallah Ammar, Antoine Marie, Mauricio Rodríguez-Mayorga, Hugh G. A. Burton, Pierre-François Loos

J. Chem. Phys. 160, 114101 (2024)

https://doi.org/10.1063/5.0196561

Published: March 2024

View article titled, Can GW handle multireference systems?

Includes: Supplementary data

Journal Articles

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

Satoka Yamada, Yoshifumi Noguchi

J. Chem. Phys. 159, 234105 (2023)

https://doi.org/10.1063/5.0178723

Published: December 2023

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

Includes: Supplementary data

Journal Articles

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

Roberto Orlando, Pina Romaniello, Pierre-François Loos

J. Chem. Phys. 159, 184113 (2023)

https://doi.org/10.1063/5.0176898

Published: November 2023

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

Includes: Supplementary data

Journal Articles

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

David Amblard, Xavier Blase, Ivan Duchemin

J. Chem. Phys. 159, 164107 (2023)

https://doi.org/10.1063/5.0168755

Published: October 2023

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

Includes: Supplementary data

Journal Articles

Robust relativistic many-body Green’s function based approaches for assessing core ionized and excited states

Max Kehry, Wim Klopper, Christof Holzer

J. Chem. Phys. 159, 044116 (2023)

https://doi.org/10.1063/5.0160265

Published: July 2023

View article titled, Robust relativistic many-body Green’s function based approaches for assessing core ionized and excited states

Includes: Supplementary data

Journal Articles

Connections and performances of Green’s function methods for charged and neutral excitations

Enzo Monino, Pierre-François Loos

J. Chem. Phys. 159, 034105 (2023)

https://doi.org/10.1063/5.0159853

Published: July 2023

View article titled, Connections and performances of Green’s function methods for charged and neutral excitations

Includes: Supplementary data

Journal Articles

Lagrangian Z-vector approach to Bethe–Salpeter analytic gradients: Assessing approximations

J. Villalobos-Castro, Iryna Knysh, Denis Jacquemin, Ivan Duchemin, Xavier Blase

J. Chem. Phys. 159, 024116 (2023)

https://doi.org/10.1063/5.0156687

Published: July 2023

View article titled, Lagrangian Z-vector approach to Bethe–Salpeter analytic gradients: Assessing approximations

Includes: Supplementary data

Journal Articles

Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

Saeid Abedi, Mahdi Tarighi Ahmadpour, Samira Baninajarian, Hamideh Kahnouji, S. Javad Hashemifar, Zhong-Kang Han, Sergey V. Levchenko

J. Chem. Phys. 158, 184109 (2023)

https://doi.org/10.1063/5.0138775

Published: May 2023

View article titled, Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

Includes: Supplementary data

Journal Articles

Embedding vertex corrections in GW self-energy: Theory, implementation, and outlook

Guorong Weng, Rushil Mallarapu, Vojtěch Vlček

J. Chem. Phys. 158, 144105 (2023)

https://doi.org/10.1063/5.0139117

Published: April 2023

View article titled, Embedding vertex corrections in GW self-energy: Theory, implementation, and outlook

Includes: Supplementary data

NARROW

Topics

Joint approximate diagonalization approach to quasiparticle self-consistent GW calculations

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

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

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

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

GW with hybrid functionals for large molecular systems

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

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

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

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

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

Can GW handle multireference systems?

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

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

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

Robust relativistic many-body Green’s function based approaches for assessing core ionized and excited states

Connections and performances of Green’s function methods for charged and neutral excitations

Lagrangian Z-vector approach to Bethe–Salpeter analytic gradients: Assessing approximations

Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

Embedding vertex corrections in GW self-energy: Theory, implementation, and outlook

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