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Journal Articles

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

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 article titled, Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree–Fock theory
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Journal Articles

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

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 article titled, Investigating the role of carbon doping on the structural and energetic properties of small aluminum clusters using quantum Monte Carlo
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Journal Articles

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

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 article titled, How good are recent density functionals for ground and excited states of one-electron systems?
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Includes: Supplementary data
Journal Articles

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

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 article titled, Can the Hartree–Fock kinetic energy exceed the exact kinetic energy?
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Includes: Supplementary data
Journal Articles

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

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 article titled, Magnetic-translational sum rule and approximate models of the molecular Berry curvature
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Journal Articles

Gaussian product rule for two-electron wave functions

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 article titled, Gaussian product rule for two-electron wave functions
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Journal Articles

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

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 article titled, Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study
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Journal Articles

An orbital-based representation for accurate quantum machine learning

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 article titled, An orbital-based representation for accurate quantum machine learning
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Includes: Supplementary data
Journal Articles

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

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 article titled, Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields
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Includes: Supplementary data
Journal Articles

Arbitrarily accurate quantum alchemy

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 article titled, Arbitrarily accurate quantum alchemy
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Journal Articles

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

Hugh G. A. Burton, Clotilde Marut, Timothy 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 article titled, Variations of the Hartree–Fock fractional-spin error for one electron
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Includes: Supplementary data
Journal Articles

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

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 article titled, An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark
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Includes: Supplementary data
Journal Articles

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

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 article titled, Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections
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Includes: Supplementary data
Journal Articles

Fast periodic Gaussian density fitting by range separation

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 article titled, Fast periodic Gaussian density fitting by range separation
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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

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 article titled, Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs
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Includes: Supplementary data
Journal Articles

Large coupling-strength expansion of the Møller–Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms

Timothy J. Daas, Juri Grossi, Stefan Vuckovic, Ziad H. Musslimani, Derk P. Kooi, Michael Seidl, Klaas J. H. Giesbertz, Paola Gori-Giorgi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 214112 (2020)
https://doi.org/10.1063/5.0029084
Published: December 2020
View article titled, Large coupling-strength expansion of the Møller–Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms
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Journal Articles

eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

Sarai D. Folkestad, Eirik F. Kjønstad, Rolf H. Myhre, Josefine H. Andersen, Alice Balbi, Sonia Coriani, Tommaso Giovannini, Linda Goletto, Tor S. Haugland, Anders Hutcheson, Ida-Marie Høyvik, Torsha Moitra, Alexander C. Paul, Marco Scavino, Andreas S. Skeidsvoll, Åsmund H. Tveten, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 184103 (2020)
https://doi.org/10.1063/5.0004713
Published: May 2020
View article titled, <em>e</em><sup><em>T</em></sup> 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
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Includes: Supplementary data
Journal Articles

Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets

Susi Lehtola, Lucas Visscher, Eberhard Engel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 144105 (2020)
https://doi.org/10.1063/5.0004046
Published: April 2020
View article titled, Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets
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Includes: Supplementary data
Journal Articles

Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra

Felipe Zapata, Eleonora Luppi, Julien Toulouse
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 234104 (2019)
https://doi.org/10.1063/1.5096037
Published: June 2019
View article titled, Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra
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Journal Articles

Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

Avijit Shee, Trond Saue, Lucas Visscher, André Severo Pereira Gomes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 174113 (2018)
https://doi.org/10.1063/1.5053846
Published: November 2018
View article titled, Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states
Open the PDF for Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states in another window
Includes: Supplementary data