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Journal Articles

ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals

Valerii Chuiko, Addison D. S. Richards, Gabriela Sánchez-Díaz, Marco Martínez-González, Wesley Sanchez, Giovanni B. Da Rosa, Michelle Richer, Yilin Zhao, William Adams, Paul A. Johnson, Farnaz Heidar-Zadeh, Paul W. Ayers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 132503 (2024)
https://doi.org/10.1063/5.0219015
Published: October 2024
View article titled, ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals
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Journal Articles

A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions

Chaoqun Zhang, Kirk A. Peterson, Kenneth G. Dyall, Lan Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054105 (2024)
https://doi.org/10.1063/5.0217762
Published: August 2024
View article titled, A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
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Journal Articles

On the thermodynamic stability of polycations

Denis S. Tikhonov, Jason W. L. Lee, Melanie Schnell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244110 (2024)
https://doi.org/10.1063/5.0207526
Published: June 2024
View article titled, On the thermodynamic stability of polycations
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Journal Articles

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

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Andrey Asadchev, Edward F. Valeev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244109 (2024)
https://doi.org/10.1063/5.0217001
Published: June 2024
View article titled, 3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
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Journal Articles

Maximization of linear independence of basis function products

Georgii N. Sizov, Vincent Lazeran, Llorenç Balada Gaggioli, Viktor N. Staroverov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234106 (2024)
https://doi.org/10.1063/5.0210971
Published: June 2024
View article titled, Maximization of linear independence of basis function products
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Journal Articles

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states

William C. Mackrodt, Alexander Platonenko, Fabien Pascale, Roberto Dovesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034705 (2024)
https://doi.org/10.1063/5.0178893
Published: January 2024
View article titled, The energies and charge and spin distributions in the low-lying levels of singlet and triplet N<sub>2</sub>V defects in diamond from direct variational calculations of the excited states
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Journal Articles

Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction

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Alec E. Sigurdarson, Yorick L. A. Schmerwitz, Dagrún K. V. Tveiten, Gianluca Levi, Hannes Jónsson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214109 (2023)
https://doi.org/10.1063/5.0179271
Published: December 2023
View article titled, Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction
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Journal Articles

Haddon’s POAV2 vs POAV theory for non-planar molecules

J. Sabalot-Cuzzubbo, N. Cresson, G. Salvato Vallverdu, D. Bégué, J. Cresson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174109 (2023)
https://doi.org/10.1063/5.0170800
Published: November 2023
View article titled, Haddon’s POAV2 vs POAV theory for non-planar molecules
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Journal Articles

Relativistic resolution-of-the-identity with Cholesky integral decomposition

Samragni Banerjee, Tianyuan Zhang, Kenneth G. Dyall, Xiaosong Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114119 (2023)
https://doi.org/10.1063/5.0161871
Published: September 2023
View article titled, Relativistic resolution-of-the-identity with Cholesky integral decomposition
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Includes: Supplementary data
Journal Articles

Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes

Grégoire François, Celestino Angeli, Gian Luigi Bendazzoli, Véronique Brumas, Stefano Evangelisti, J. Arjan Berger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094106 (2023)
https://doi.org/10.1063/5.0153075
Published: September 2023
View article titled, Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes
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Journal Articles

Coupling of orbital and spin polarizations to interatomic hopping in a helical atomic chain

Yuya Yatabe, Hiroshi Akera
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 074701 (2023)
https://doi.org/10.1063/5.0156461
Published: August 2023
View article titled, Coupling of orbital and spin polarizations to interatomic hopping in a helical atomic chain
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Journal Articles

Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory

Zhenling Wang, Abdulrahman Aldossary, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064105 (2023)
https://doi.org/10.1063/5.0134764
Published: February 2023
View article titled, Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory
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Includes: Supplementary data
Journal Articles

Efficient evaluation of the Breit operator in the Pauli spinor basis

Shichao Sun, Jordan Ehrman, Qiming Sun, Xiaosong Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 064112 (2022)
https://doi.org/10.1063/5.0098828
Published: August 2022
View article titled, Efficient evaluation of the Breit operator in the Pauli spinor basis
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Journal Articles

Quantum computing of Hückel molecular orbitals of π-electron systems

Ryuhei Yoshida, Erik Lötstedt, Kaoru Yamanouchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184117 (2022)
https://doi.org/10.1063/5.0086489
Published: May 2022
View article titled, Quantum computing of Hückel molecular orbitals of <em>π</em>-electron systems
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Journal Articles

The localization spread and polarizability of rings and periodic chains

Celestino Angeli, Gian Luigi Bendazzoli, Stefano Evangelisti, J. Arjan Berger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 124107 (2021)
https://doi.org/10.1063/5.0056226
Published: September 2021
View article titled, The localization spread and polarizability of rings and periodic chains
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Includes: Supplementary data
Journal Articles

Machine learned Hückel theory: Interfacing physics and deep neural networks

Tetiana Zubatiuk, Benjamin Nebgen, Nicholas Lubbers, Justin S. Smith, Roman Zubatyuk, Guoqing Zhou, Christopher Koh, Kipton Barros, Olexandr Isayev, Sergei Tretiak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 244108 (2021)
https://doi.org/10.1063/5.0052857
Published: June 2021
View article titled, Machine learned Hückel theory: Interfacing physics and deep neural networks
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Includes: Supplementary data
Journal Articles

A systematic construction of Gaussian basis sets for the description of laser field ionization and high-harmonic generation

Aleksander P. Woźniak, Michał Lesiuk, Michał Przybytek, Dmitry K. Efimov, Jakub S. Prauzner-Bechcicki, Michał Mandrysz, Marcelo Ciappina, Emilio Pisanty, Jakub Zakrzewski, Maciej Lewenstein, Robert Moszyński
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 094111 (2021)
https://doi.org/10.1063/5.0040879
Published: March 2021
View article titled, A systematic construction of Gaussian basis sets for the description of laser field ionization and high-harmonic generation
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Includes: Supplementary data
Journal Articles

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling

Jakub Fojt, Tuomas P. Rossi, Tomasz J. Antosiewicz, Mikael Kuisma, Paul Erhart
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 094109 (2021)
https://doi.org/10.1063/5.0037853
Published: March 2021
View article titled, Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling
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Includes: Supplementary data
Journal Articles

Variational fitting of the Fock exchange potential with modified Cholesky decomposition

Jesús Naín Pedroza-Montero, Francisco Antonio Delesma, José Luis Morales, Patrizia Calaminici, Andreas M. Köster
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 134112 (2020)
https://doi.org/10.1063/5.0020084
Published: October 2020
View article titled, Variational fitting of the Fock exchange potential with modified Cholesky decomposition
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Journal Articles

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

Chong Peng, Cannada A. Lewis, Xiao Wang, Marjory C. Clement, Karl Pierce, Varun Rishi, Fabijan Pavošević, Samuel Slattery, Jinmei Zhang, Nakul Teke, Ashutosh Kumar, Conner Masteran, Andrey Asadchev, Justus A. Calvin, Edward F. Valeev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 044120 (2020)
https://doi.org/10.1063/5.0005889
Published: July 2020
View article titled, Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure
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