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Journal Articles

Introducing the embedded random phase approximation: H2 dissociative adsorption on Cu(111) as an exemplar

Ziyang Wei, John Mark P. Martirez, Emily A. Carter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194108 (2023)
https://doi.org/10.1063/5.0181229
Published: November 2023
View article titled, Introducing the embedded random phase approximation: H<sub>2</sub> dissociative adsorption on Cu(111) as an exemplar
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Includes: Supplementary data
Journal Articles

Highly accurate σ- and τ-functionals for beyond-RPA methods with approximate exchange kernels

Yannick Lemke, Christian Ochsenfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194104 (2023)
https://doi.org/10.1063/5.0173042
Published: November 2023
View article titled, Highly accurate <em>σ</em>- and <em>τ</em>-functionals for beyond-RPA methods with approximate exchange kernels
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Includes: Supplementary data
Journal Articles

Chemically accurate singlet-triplet gaps of organic chromophores and linear acenes by the random phase approximation and σ-functionals

Daniella Dhingra, Arjun Shori, Arno Förster
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194105 (2023)
https://doi.org/10.1063/5.0177528
Published: November 2023
View article titled, Chemically accurate singlet-triplet gaps of organic chromophores and linear acenes by the random phase approximation and <em>σ</em>-functionals
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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

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 article titled, The three channels of many-body perturbation theory: <em>GW</em>, particle–particle, and electron–hole <em>T</em>-matrix self-energies
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Includes: Supplementary data
Journal Articles

Corrected density functional theory and the random phase approximation: Improved accuracy at little extra cost

Daniel Graf, Alex J. W. Thom
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174106 (2023)
https://doi.org/10.1063/5.0168569
Published: November 2023
View article titled, Corrected density functional theory and the random phase approximation: Improved accuracy at little extra cost
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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

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 article titled, Many-body <em>GW</em> calculations with very large scale polarizable environments made affordable: A fully <em>ab initio</em> QM/QM approach
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Includes: Supplementary data
Journal Articles

Density functional applications of jellium with a local gap model correlation energy functional

Subrata Jana, Lucian A. Constantin, Prasanjit Samal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114109 (2023)
https://doi.org/10.1063/5.0160961
Published: September 2023
View article titled, Density functional applications of jellium with a local gap model correlation energy functional
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Includes: Supplementary data
Journal Articles

Toward more accurate surface properties of ceria using many-body perturbation theory

Ziyang Wei, George Yan, Philippe Sautet
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054708 (2023)
https://doi.org/10.1063/5.0161084
Published: August 2023
View article titled, Toward more accurate surface properties of ceria using many-body perturbation theory
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Includes: Supplementary data
Journal Articles

Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations

Maria Hellgren, Lucas Baguet
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184107 (2023)
https://doi.org/10.1063/5.0146423
Published: May 2023
View article titled, Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations
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Journal Articles

Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene

Khanh Ngoc Pham, Marcin Modrzejewski, Jiří Klimeš
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144119 (2023)
https://doi.org/10.1063/5.0142348
Published: April 2023
View article titled, Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
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Includes: Supplementary data
Journal Articles

Quantum version of the integral equation theory-based dielectric scheme for strongly coupled electron liquids

Panagiotis Tolias, Federico Lucco Castello, Tobias Dornheim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 141102 (2023)
https://doi.org/10.1063/5.0145687
Published: April 2023
View article titled, Quantum version of the integral equation theory-based dielectric scheme for strongly coupled electron liquids
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Journal Articles

Natural virtual orbitals for the GW method in the random-phase approximation and beyond

Laurenz Monzel, Christof Holzer, Wim Klopper
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144102 (2023)
https://doi.org/10.1063/5.0144469
Published: April 2023
View article titled, Natural virtual orbitals for the <em>GW</em> method in the random-phase approximation and beyond
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Includes: Supplementary data
Journal Articles

A “moment-conserving” reformulation of GW theory

Charles J. C. Scott, Oliver J. Backhouse, George H. Booth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124102 (2023)
https://doi.org/10.1063/5.0143291
Published: March 2023
View article titled, A “moment-conserving” reformulation of GW theory
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Journal Articles

Spin-crossover complexes: Self-interaction correction vs density correction

Shiqi Ruan, Koblar A. Jackson, Adrienn Ruzsinszky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064303 (2023)
https://doi.org/10.1063/5.0128950
Published: February 2023
View article titled, Spin-crossover complexes: Self-interaction correction vs density correction
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Includes: Supplementary data
Journal Articles

Geometries and vibrational frequencies with Kohn–Sham methods using σ-functionals for the correlation energy

Christian Neiss, Steffen Fauser, Andreas Görling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044107 (2023)
https://doi.org/10.1063/5.0129524
Published: January 2023
View article titled, Geometries and vibrational frequencies with Kohn–Sham methods using <em>σ</em>-functionals for the correlation energy
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Journal Articles

Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods

Moritz Humer, Michael E. Harding, Martin Schlipf, Amir Taheridehkordi, Zoran Sukurma, Wim Klopper, Georg Kresse
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194113 (2022)
https://doi.org/10.1063/5.0124019
Published: November 2022
View article titled, Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods
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Includes: Supplementary data
Journal Articles

Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA)

Sree Ganesh Balasubramani, Vamsee K. Voora, Filipp Furche
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 164107 (2022)
https://doi.org/10.1063/5.0103664
Published: October 2022
View article titled, Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA)
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Includes: Supplementary data
Journal Articles

Scaled σ-functionals for the Kohn–Sham correlation energy with scaling functions from the homogeneous electron gas

Jannis Erhard, Steffen Fauser, Egor Trushin, Andreas Görling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 114105 (2022)
https://doi.org/10.1063/5.0101641
Published: September 2022
View article titled, Scaled <em>σ</em>-functionals for the Kohn–Sham correlation energy with scaling functions from the homogeneous electron gas
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Includes: Supplementary data
Journal Articles

Perturbation calculation of the uniform electron gas with a transcorrelated Hamiltonian

Hongjun Luo, Ali Alavi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074105 (2022)
https://doi.org/10.1063/5.0101776
Published: August 2022
View article titled, Perturbation calculation of the uniform electron gas with a transcorrelated Hamiltonian
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Journal Articles

Relativistic and QED corrections to one-bond indirect nuclear spin–spin couplings in X 2 2 + and X 3 2 + ions (X = Zn, Cd, Hg)

Mariano T. Colombo Jofré, Karol Kozioł, I. Agustín Aucar, Konstantin Gaul, Robert Berger, Gustavo A. Aucar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 064103 (2022)
https://doi.org/10.1063/5.0095586
Published: August 2022
View article titled, Relativistic and QED corrections to one-bond indirect nuclear spin–spin couplings in X 2 2 + and X 3 2 + ions (<em>X</em> = Zn, Cd, Hg)
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Includes: Supplementary data