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Journal Articles

Spin migration in density functional theory: Energy, potential, and density perspectives

Editor’s Pick
Alon Hayman, Nevo Levy, Yuli Goshen, Malachi Fraenkel, Eli Kraisler, Tamar Stein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114301 (2025)
https://doi.org/10.1063/5.0241200
Published: March 2025
View article titled, Spin migration in density functional theory: Energy, potential, and density perspectives
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Journal Articles

Bending elasticity of the reversible freely jointed chain

Minsu Yi, Dongju Lee, Panayotis Benetatos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234908 (2024)
https://doi.org/10.1063/5.0246283
Published: December 2024
View article titled, Bending elasticity of the reversible freely jointed chain
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Journal Articles

Revisiting the global minimum of Au10 clusters

Jungyoon Kim, Wonil Seo, Jeongmin Park, Ingyeong Kim, Eunji Park, Joonghan Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184301 (2024)
https://doi.org/10.1063/5.0234144
Published: November 2024
View article titled, Revisiting the global minimum of Au<sub>10</sub> clusters
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Journal Articles

Unveiling hidden scaling relations in dissipative relaxation dynamics of strongly correlated quantum impurity systems

Xu Ding, Daochi Zhang, Hou-Dao Zhang, Xiao Zheng, YiJing Yan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174120 (2024)
https://doi.org/10.1063/5.0236906
Published: November 2024
View article titled, Unveiling hidden scaling relations in dissipative relaxation dynamics of strongly correlated quantum impurity systems
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Journal Articles

Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian

Andy Jiang, Zachary L. Glick, David Poole, Justin M. Turney, C. David Sherrill, Henry F. Schaefer, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 082502 (2024)
https://doi.org/10.1063/5.0219963
Published: August 2024
View article titled, Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t<sub>1</sub>-transformed Hamiltonian
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Journal Articles

XMS-CASPT2//XMS-CASPT2 and XMS-CASPT2//CASSCF at comparison: The impact of dynamic correlation in the excited state optimization of nitronaphthalene

Angelo Giussani, Javier Segarra-Martí
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 011103 (2024)
https://doi.org/10.1063/5.0203550
Published: July 2024
View article titled, XMS-CASPT2//XMS-CASPT2 and XMS-CASPT2//CASSCF at comparison: The impact of dynamic correlation in the excited state optimization of nitronaphthalene
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Journal Articles

Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches

Lizeth Franco, Iván A. Bonfil-Rivera, Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo, Rodrigo A. Vargas-Hernández
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244107 (2024)
https://doi.org/10.1063/5.0213719
Published: June 2024
View article titled, Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches
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Journal Articles

The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces

Karol Kowalski, Bo Peng, Nicholas P. Bauman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224107 (2024)
https://doi.org/10.1063/5.0207534
Published: June 2024
View article titled, The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces
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Journal Articles

Transient simulation of the electrical hysteresis in a metal/polymer/metal nanostructure

Yutong Hao, Qiuxia Lu, Yalin Zhang, Maomao Zhang, Xiaojing Liu, Zhong An
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184113 (2024)
https://doi.org/10.1063/5.0204156
Published: May 2024
View article titled, Transient simulation of the electrical hysteresis in a metal/polymer/metal nanostructure
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Journal Articles

Perspective from a Hubbard U-density corrected scheme towards a spin crossover-mediated change in gas affinity

A. L. Mariano, A. Fernández-Blanco, R. Poloni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154108 (2023)
https://doi.org/10.1063/5.0157971
Published: October 2023
View article titled, Perspective from a Hubbard <em>U</em>-density corrected scheme towards a spin crossover-mediated change in gas affinity
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Includes: Supplementary data
Journal Articles

Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states

Anthony Ferté, Emmanuel Giner, Richard Taïeb, Stéphane Carniato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144104 (2023)
https://doi.org/10.1063/5.0159493
Published: October 2023
View article titled, Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states
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Journal Articles

Derivation and reinterpretation of the Fermi–Amaldi functional

Ivan P. Bosko, Viktor N. Staroverov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 131101 (2023)
https://doi.org/10.1063/5.0166358
Published: October 2023
View article titled, Derivation and reinterpretation of the Fermi–Amaldi functional
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Journal Articles

N-representability violations in truncated equation-of-motion coupled-cluster methods

Stephen H. Yuwono, A. Eugene DePrince, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054113 (2023)
https://doi.org/10.1063/5.0157854
Published: August 2023
View article titled, <em>N</em>-representability violations in truncated equation-of-motion coupled-cluster methods
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Includes: Supplementary data
Journal Articles

A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems

Dariia Yehorova, Joshua S. Kretchmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 131102 (2023)
https://doi.org/10.1063/5.0146973
Published: April 2023
View article titled, A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems
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Includes: Supplementary data
Journal Articles

1-Matrix functional for long-range interaction energy of two hydrogen atoms

Editor’s Pick
Jerzy Cioslowski, Christian Schilling, Rolf Schilling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084106 (2023)
https://doi.org/10.1063/5.0139897
Published: February 2023
View article titled, 1-Matrix functional for long-range interaction energy of two hydrogen atoms
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Journal Articles

Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms

Mark R. Pederson, Alexander I. Johnson, Kushantha P. K. Withanage, Sherab Dolma, Gustavo Bravo Flores, Zahra Hooshmand, Kusal Khandal, Peter O. Lasode, Tunna Baruah, Koblar A. Jackson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084101 (2023)
https://doi.org/10.1063/5.0135089
Published: February 2023
View article titled, Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms
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Journal Articles

The core ionization energies calculated by delta SCF and Slater’s transition state theory

Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064112 (2023)
https://doi.org/10.1063/5.0140032
Published: February 2023
View article titled, The core ionization energies calculated by delta SCF and Slater’s transition state theory
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Journal Articles

Influence of the N-representability conditions on the variational determination of two-electron reduced density matrices for ground and excited N-electron states in the doubly occupied configuration interaction space

Editor’s Pick
Dario A. Corvalan, Ofelia B. Oña, Diego R. Alcoba, Alicia Torre, Luis Lain, Gustavo E. Massaccesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 204103 (2022)
https://doi.org/10.1063/5.0116222
Published: November 2022
View article titled, Influence of the <em>N</em>-representability conditions on the variational determination of two-electron reduced density matrices for ground and excited <em>N</em>-electron states in the doubly occupied configuration interaction space
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Journal Articles

Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory

Justin Malave, Alexander Ahrens, Daniel Pitagora, Cody Covington, Kálmán Varga
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194106 (2022)
https://doi.org/10.1063/5.0123909
Published: November 2022
View article titled, Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory
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Journal Articles

Theoretical study on L–H+–L with identical donors: Short strong hydrogen bond or not?

Wanwan Feng (丰梷梷), Dan Li (李丹), Longjiu Cheng (程龙玖)
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094302 (2022)
https://doi.org/10.1063/5.0103228
Published: September 2022
View article titled, Theoretical study on L–H<sup>+</sup>–L with identical donors: Short strong hydrogen bond or not?
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Includes: Supplementary data