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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

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 article titled, 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

KeldyshQFT: A C++ codebase for real-frequency multiloop functional renormalization group and parquet computations of the single-impurity Anderson model

Nepomuk Ritz, Anxiang Ge, Elias Walter, Santiago Aguirre, Jan von Delft, Fabian B. Kugler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054118 (2024)
https://doi.org/10.1063/5.0221340
Published: August 2024
View article titled, KeldyshQFT: A C++ codebase for real-frequency multiloop functional renormalization group and parquet computations of the single-impurity Anderson model
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Journal Articles

Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium molecular dynamics/Monte Carlo method with ions and solvent exchange

Jeongmin Kim, Benjamin Rotenberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054107 (2024)
https://doi.org/10.1063/5.0220913
Published: August 2024
View article titled, Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium molecular dynamics/Monte Carlo method with ions and solvent exchange
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Journal Articles

Quantum decoherence dynamics in stochastically fluctuating environments

Xiangji Cai, Yanyan Feng, Jing Ren, Yonggang Peng, Yujun Zheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044106 (2024)
https://doi.org/10.1063/5.0217863
Published: July 2024
View article titled, Quantum decoherence dynamics in stochastically fluctuating environments
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Journal Articles

Theory of thermoreversible gelation and anomalous concentration fluctuations in polyzwitterion solutions

Siao-Fong Li, Murugappan Muthukumar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024903 (2024)
https://doi.org/10.1063/5.0216981
Published: July 2024
View article titled, Theory of thermoreversible gelation and anomalous concentration fluctuations in polyzwitterion solutions
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Journal Articles

QED corrections to the correlated relativistic energy: One-photon processes

Ádám Margócsy, Edit Mátyus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204103 (2024)
https://doi.org/10.1063/5.0193250
Published: May 2024
View article titled, QED corrections to the correlated relativistic energy: One-photon processes
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Journal Articles

Effects of Pd atom vibration in the Sr–Te octahedral interstitial space in Zintl compound SrPdTe on lattice anharmonicity and thermoelectric properties

Yue Wang, Yinchang Zhao, Sheng Meng, Jun Ni, Zhenhong Dai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054108 (2024)
https://doi.org/10.1063/5.0185762
Published: February 2024
View article titled, Effects of Pd atom vibration in the Sr–Te octahedral interstitial space in Zintl compound SrPdTe on lattice anharmonicity and thermoelectric properties
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Includes: Supplementary data
Journal Articles

Renormalized one-loop theory of correlations in disperse polymer blends

P. M. Rauscher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244906 (2023)
https://doi.org/10.1063/5.0183860
Published: December 2023
View article titled, Renormalized one-loop theory of correlations in disperse polymer blends
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Journal Articles

Effective interactions, structure, and pressure in charge-stabilized colloidal suspensions: Critical assessment of charge renormalization methods

Mariano E. Brito, Gerhard Nägele, Alan R. Denton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204904 (2023)
https://doi.org/10.1063/5.0180914
Published: November 2023
View article titled, Effective interactions, structure, and pressure in charge-stabilized colloidal suspensions: Critical assessment of charge renormalization methods
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Journal Articles

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

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 article titled, A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies
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Includes: Supplementary data
Journal Articles

Theory of all-coupling angulon for molecules rotating in many-body environment

Yi-Yan Liu, Yu Cui, Xiao-Zhe Zhang, Ran-Bo Yang, Zhi-Qing Li, Zi-Wu Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114305 (2023)
https://doi.org/10.1063/5.0162004
Published: September 2023
View article titled, Theory of all-coupling angulon for molecules rotating in many-body environment
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Journal Articles

Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theory

Shuhang Li, Jonathon P. Misiewicz, Francesco A. Evangelista
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114106 (2023)
https://doi.org/10.1063/5.0159403
Published: September 2023
View article titled, Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theory
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Includes: Supplementary data
Journal Articles

Effective quantum electrodynamics: One-dimensional model of the relativistic hydrogen-like atom

Timothée Audinet, Julien Toulouse
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244108 (2023)
https://doi.org/10.1063/5.0152956
Published: June 2023
View article titled, Effective quantum electrodynamics: One-dimensional model of the relativistic hydrogen-like atom
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Journal Articles

An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3

Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Neudecker, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164116 (2023)
https://doi.org/10.1063/5.0145130
Published: April 2023
View article titled, An <em>in-silico</em> NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3
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Includes: Supplementary data
Journal Articles

Multicomponent wavefunction-in-DFT embedding for positronium molecules

Félix Moncada, Andrés Reyes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134101 (2023)
https://doi.org/10.1063/5.0139813
Published: April 2023
View article titled, Multicomponent wavefunction-in-DFT embedding for positronium molecules
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Includes: Supplementary data
Journal Articles

A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group

Meng Huang, Francesco A. Evangelista
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124112 (2023)
https://doi.org/10.1063/5.0137096
Published: March 2023
View article titled, A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group
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Includes: Supplementary data
Journal Articles

Accounting for the ultraviolet divergence in field-theoretic simulations of block copolymer melts

M. W. Matsen, T. M. Beardsley, J. D. Willis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044904 (2023)
https://doi.org/10.1063/5.0134890
Published: January 2023
View article titled, Accounting for the ultraviolet divergence in field-theoretic simulations of block copolymer melts
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Journal Articles

4-component relativistic Hamiltonian with effective QED potentials for molecular calculations

Ayaki Sunaga, Maen Salman, Trond Saue
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 164101 (2022)
https://doi.org/10.1063/5.0116140
Published: October 2022
View article titled, 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
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Journal Articles

Renormalization of excitonic properties by polar phonons

Editor’s Pick
Yoonjae Park, David T. Limmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 104116 (2022)
https://doi.org/10.1063/5.0100738
Published: September 2022
View article titled, Renormalization of excitonic properties by polar phonons
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Journal Articles

Automatic derivation of many-body theories based on general Fermi vacua

Francesco A. Evangelista
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 064111 (2022)
https://doi.org/10.1063/5.0097858
Published: August 2022
View article titled, Automatic derivation of many-body theories based on general Fermi vacua
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