1-20 of 174
Hartree-Fock calculations
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model

Available to Purchase
Juan J. Aucar, Alejandro F. Maldonado, Juan I. Melo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194103 (2025)
https://doi.org/10.1063/5.0264596
Published: May 2025
View articletitled, The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model
Open the PDF for The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model in another window
Journal Articles

Automated potential energy surface development and quasi-classical dynamics for the F− + SiH3I system

Available to Purchase
Balázs J. Molnár, Attila Á. Dékány, Gábor Czakó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194306 (2024)
https://doi.org/10.1063/5.0238366
Published: November 2024
View articletitled, Automated potential energy surface development and quasi-classical dynamics for the F− + SiH3I system
Open the PDF for Automated potential energy surface development and quasi-classical dynamics for the F− + SiH3I system in another window
Journal Articles

The tale of HORTON: Lessons learned in a decade of scientific software development

Available to Purchase
Matthew Chan, Toon Verstraelen, Alireza Tehrani, Michelle Richer, Xiaotian Derrick Yang, Taewon David Kim, Esteban Vöhringer-Martinez, Farnaz Heidar-Zadeh, Paul W. Ayers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 162501 (2024)
https://doi.org/10.1063/5.0196638
Published: April 2024
View articletitled, The tale of HORTON: Lessons learned in a decade of scientific software development
Open the PDF for The tale of HORTON: Lessons learned in a decade of scientific software development in another window
Journal Articles

Automated potential energy surface development and comprehensive dynamics for the F + CH3NH2 reaction

Editor’s PickAvailable to Purchase
Tímea Szűcs, Gábor Czakó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064304 (2024)
https://doi.org/10.1063/5.0191398
Published: February 2024
View articletitled, Automated potential energy surface development and comprehensive dynamics for the F + CH3NH2 reaction
Open the PDF for Automated potential energy surface development and comprehensive dynamics for the F + CH3NH2 reaction in another window
Journal Articles

ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl + CH3NH2 reaction

Available to Purchase
Tímea Szűcs, Gábor Czakó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134306 (2023)
https://doi.org/10.1063/5.0166680
Published: October 2023
View articletitled, ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl + CH3NH2 reaction
Open the PDF for ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl + CH3NH2 reaction in another window
Includes: Supplementary data
Journal Articles

Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree–Fock theory

Available to Purchase
Qiming Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024108 (2023)
https://doi.org/10.1063/5.0155815
Published: July 2023
View articletitled, Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree–Fock theory
Open the PDF for Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree–Fock theory in another window
Journal Articles

Investigating the role of carbon doping on the structural and energetic properties of small aluminum clusters using quantum Monte Carlo

Available to Purchase
B. G. A. Brito, G.-Q. Hai, L. Cândido
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224305 (2023)
https://doi.org/10.1063/5.0156315
Published: June 2023
View articletitled, Investigating the role of carbon doping on the structural and energetic properties of small aluminum clusters using quantum Monte Carlo
Open the PDF for Investigating the role of carbon doping on the structural and energetic properties of small aluminum clusters using quantum Monte Carlo in another window
Journal Articles

How good are recent density functionals for ground and excited states of one-electron systems?

Open Access
Sebastian Schwalbe, Kai Trepte, Susi Lehtola
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174113 (2022)
https://doi.org/10.1063/5.0120515
Published: November 2022
View articletitled, How good are recent density functionals for ground and excited states of one-electron systems?
Open the PDF for How good are recent density functionals for ground and excited states of one-electron systems? in another window
Includes: Supplementary data
Journal Articles

Can the Hartree–Fock kinetic energy exceed the exact kinetic energy?

Available to Purchase
S. Crisostomo, M. Levy, K. Burke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 154106 (2022)
https://doi.org/10.1063/5.0105684
Published: October 2022
View articletitled, Can the Hartree–Fock kinetic energy exceed the exact kinetic energy?
Open the PDF for Can the Hartree–Fock kinetic energy exceed the exact kinetic energy? in another window
Includes: Supplementary data
Journal Articles

Magnetic-translational sum rule and approximate models of the molecular Berry curvature

Available to Purchase
Laurens D. M. Peters, Tanner Culpitt, Erik I. Tellgren, Trygve Helgaker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 134108 (2022)
https://doi.org/10.1063/5.0112943
Published: October 2022
View articletitled, Magnetic-translational sum rule and approximate models of the molecular Berry curvature
Open the PDF for Magnetic-translational sum rule and approximate models of the molecular Berry curvature in another window
Journal Articles

Gaussian product rule for two-electron wave functions

Available to Purchase
Goran Kovačević
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084123 (2022)
https://doi.org/10.1063/5.0101387
Published: August 2022
View articletitled, Gaussian product rule for two-electron wave functions
Open the PDF for Gaussian product rule for two-electron wave functions in another window
Journal Articles

Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study

Available to Purchase
Sara Giarrusso, Aurora Pribram-Jones
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 054102 (2022)
https://doi.org/10.1063/5.0097095
Published: August 2022
View articletitled, Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study
Open the PDF for Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study in another window
Journal Articles

An orbital-based representation for accurate quantum machine learning

Available to Purchase
Konstantin Karandashev, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 114101 (2022)
https://doi.org/10.1063/5.0083301
Published: March 2022
View articletitled, An orbital-based representation for accurate quantum machine learning
Open the PDF for An orbital-based representation for accurate quantum machine learning in another window
Includes: Supplementary data
Journal Articles

Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields

Available to Purchase
Simon Blaschke, Stella Stopkowicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 044115 (2022)
https://doi.org/10.1063/5.0076588
Published: January 2022
View articletitled, Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields
Open the PDF for Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields in another window
Includes: Supplementary data
Journal Articles

Arbitrarily accurate quantum alchemy

Open Access
Guido Falk von Rudorff
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 224103 (2021)
https://doi.org/10.1063/5.0073941
Published: December 2021
View articletitled, Arbitrarily accurate quantum alchemy
Open the PDF for Arbitrarily accurate quantum alchemy in another window
Journal Articles

Variations of the Hartree–Fock fractional-spin error for one electron

Available to Purchase
Hugh G. A. Burton, Clotilde Marut, Kimberly J. Daas, Paola Gori-Giorgi, Pierre-François Loos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 054107 (2021)
https://doi.org/10.1063/5.0056968
Published: August 2021
View articletitled, Variations of the Hartree–Fock fractional-spin error for one electron
Open the PDF for Variations of the Hartree–Fock fractional-spin error for one electron in another window
Includes: Supplementary data
Journal Articles

An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark

Available to Purchase
Soumi Haldar, Achintya Kumar Dutta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 014105 (2021)
https://doi.org/10.1063/5.0054171
Published: July 2021
View articletitled, An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark
Open the PDF for An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark in another window
Includes: Supplementary data
Journal Articles

Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections

Available to Purchase
József Csóka, Mihály Kállay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164114 (2021)
https://doi.org/10.1063/5.0041276
Published: April 2021
View articletitled, Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections
Open the PDF for Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections in another window
Includes: Supplementary data
Journal Articles

Fast periodic Gaussian density fitting by range separation

Free
Hong-Zhou Ye, Timothy C. Berkelbach
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 131104 (2021)
https://doi.org/10.1063/5.0046617
Published: April 2021
View articletitled, Fast periodic Gaussian density fitting by range separation
Open the PDF for Fast periodic Gaussian density fitting by range separation in another window
Includes: Supplementary data
Journal Articles

Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs

Available to Purchase
Samragni Banerjee, Alexander Yu. Sokolov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074105 (2021)
https://doi.org/10.1063/5.0040317
Published: February 2021
View articletitled, Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs
Open the PDF for Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs in another window
Includes: Supplementary data