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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

The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges

Honghui Shang, Jinlong Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 130901 (2023)
https://doi.org/10.1063/5.0140724
Published: April 2023
View article titled, The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges
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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

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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Journal Articles

Unphysical discontinuities, intruder states and regularization in GW methods

Enzo Monino, Pierre-François Loos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 231101 (2022)
https://doi.org/10.1063/5.0089317
Published: June 2022
View article titled, Unphysical discontinuities, intruder states and regularization in <em>GW</em> methods
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Includes: Supplementary data
Journal Articles

Spin–phonon coupling in ferrimagnet spinel CoMn2O4

Bommareddy Poojitha, Aswin Shaji, Shalini Badola, Surajit Saha
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184701 (2022)
https://doi.org/10.1063/5.0087770
Published: May 2022
View article titled, Spin–phonon coupling in ferrimagnet spinel CoMn<sub>2</sub>O<sub>4</sub>
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Includes: Supplementary data
Journal Articles

Static and dynamic Bethe–Salpeter equations in the T-matrix approximation

Pierre-François Loos, Pina Romaniello
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 164101 (2022)
https://doi.org/10.1063/5.0088364
Published: April 2022
View article titled, Static and dynamic Bethe–Salpeter equations in the <em>T</em>-matrix approximation
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Includes: Supplementary data
Journal Articles

Kinetic profiling of therapeutic strategies for inhibiting the formation of amyloid oligomers

Thomas C. T. Michaels, Alexander J. Dear, Samuel I. A. Cohen, Michele Vendruscolo, Tuomas P. J. Knowles
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 164904 (2022)
https://doi.org/10.1063/5.0077609
Published: April 2022
View article titled, Kinetic profiling of therapeutic strategies for inhibiting the formation of amyloid oligomers
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Journal Articles

Dynamics of a single polyampholyte chain

Kevin S. Silmore, Rajeev Kumar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 214903 (2021)
https://doi.org/10.1063/5.0066082
Published: December 2021
View article titled, Dynamics of a single polyampholyte chain
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Journal Articles

A new generation of diagonal self-energies for the calculation of electron removal energies

Ernest Opoku, Filip Pawłowski, J. V. Ortiz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204107 (2021)
https://doi.org/10.1063/5.0070849
Published: November 2021
View article titled, A new generation of diagonal self-energies for the calculation of electron removal energies
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Includes: Supplementary data
Journal Articles

Tempering stochastic density functional theory

Minh Nguyen, Wenfei Li, Yangtao Li, Eran Rabani, Roi Baer, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204105 (2021)
https://doi.org/10.1063/5.0063266
Published: November 2021
View article titled, Tempering stochastic density functional theory
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Includes: Supplementary data
Journal Articles

Quantum dynamics simulation of intramolecular singlet fission in covalently linked tetracene dimer

Sam Mardazad, Yihe Xu, Xuexiao Yang, Martin Grundner, Ulrich Schollwöck, Haibo Ma, Sebastian Paeckel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 194101 (2021)
https://doi.org/10.1063/5.0068292
Published: November 2021
View article titled, Quantum dynamics simulation of intramolecular singlet fission in covalently linked tetracene dimer
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Includes: Supplementary data
Journal Articles

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

Chenyang Li, Francesco A. Evangelista
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 114111 (2021)
https://doi.org/10.1063/5.0059362
Published: September 2021
View article titled, Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics
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Includes: Supplementary data