1-20 of 94
Correlated electrons
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
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
Open the PDF for The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces in another window
Journal Articles

Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas

Lucian A. Constantin, Subrata Jana, Szymon Śmiga, Fabio Della Sala
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244111 (2023)
https://doi.org/10.1063/5.0178800
Published: December 2023
View article titled, Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
Open the PDF for Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas in another window
Journal Articles

Large-Z atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb–Oxford bound

Kimberly J. Daas, Derk P. Kooi, Tarik Benyahia, Michael Seidl, Paola Gori-Giorgi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234114 (2023)
https://doi.org/10.1063/5.0174592
Published: December 2023
View article titled, Large-<em>Z</em> atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb–Oxford bound
Open the PDF for Large-<em>Z</em> atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb–Oxford bound in another window
Journal Articles

The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory

Ryan Pederson, Kieron Burke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214113 (2023)
https://doi.org/10.1063/5.0172058
Published: December 2023
View article titled, The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory
Open the PDF for The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory in another window
Includes: Supplementary data
Journal Articles

Multi-site reaction dynamics through multi-fragment density matrix embedding

Chenghan Li, Junjie Yang, Xing Zhang, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134105 (2023)
https://doi.org/10.1063/5.0142961
Published: April 2023
View article titled, Multi-site reaction dynamics through multi-fragment density matrix embedding
Open the PDF for Multi-site reaction dynamics through multi-fragment density matrix embedding in another window
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
Open the PDF for A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems in another window
Includes: Supplementary data
Journal Articles

Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods

Chad E. Hoyer, Lixin Lu, Hang Hu, Kirill D. Shumilov, Shichao Sun, Stefan Knecht, Xiaosong Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044101 (2023)
https://doi.org/10.1063/5.0133741
Published: January 2023
View article titled, Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods
Open the PDF for Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods in another window
Includes: Supplementary data
Journal Articles

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

Xiang Yuan, Lucas Visscher, André Severo Pereira Gomes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 224108 (2022)
https://doi.org/10.1063/5.0087243
Published: June 2022
View article titled, Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
Open the PDF for Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations in another window
Includes: Supplementary data
Journal Articles

The relevance of electronic perturbations in the warm dense electron gas

Zhandos Moldabekov, Tobias Dornheim, Maximilian Böhme, Jan Vorberger, Attila Cangi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 124116 (2021)
https://doi.org/10.1063/5.0062325
Published: September 2021
View article titled, The relevance of electronic perturbations in the warm dense electron gas
Open the PDF for The relevance of electronic perturbations in the warm dense electron gas in another window
Journal Articles

Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices

Pavel Pokhilko, Dominika Zgid
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 024101 (2021)
https://doi.org/10.1063/5.0055191
Published: July 2021
View article titled, Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices
Open the PDF for Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices in another window
Includes: Supplementary data
Journal Articles

Real-time dynamics of strongly correlated fermions using auxiliary field quantum Monte Carlo

Matthew S. Church, Brenda M. Rubenstein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 184103 (2021)
https://doi.org/10.1063/5.0049116
Published: May 2021
View article titled, Real-time dynamics of strongly correlated fermions using auxiliary field quantum Monte Carlo
Open the PDF for Real-time dynamics of strongly correlated fermions using auxiliary field quantum Monte Carlo in another window
Includes: Supplementary data
Journal Articles

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

Georgi L. Stoychev, Alexander A. Auer, Jürgen Gauss, Frank Neese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164110 (2021)
https://doi.org/10.1063/5.0047125
Published: April 2021
View article titled, DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
Open the PDF for DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings in another window
Includes: Supplementary data
Journal Articles

A critical analysis of least-squares tensor hypercontraction applied to MP3

Devin A. Matthews
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 134102 (2021)
https://doi.org/10.1063/5.0038764
Published: April 2021
View article titled, A critical analysis of least-squares tensor hypercontraction applied to MP3
Open the PDF for A critical analysis of least-squares tensor hypercontraction applied to MP3 in another window
Includes: Supplementary data
Journal Articles

Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions

Artur Nowak, Örs Legeza, Katharina Boguslawski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 084111 (2021)
https://doi.org/10.1063/5.0038205
Published: February 2021
View article titled, Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions
Open the PDF for Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions in another window
Includes: Supplementary data
Journal Articles

Measuring correlated electron motion in atoms with the momentum-balance density

Lucy G. Todd, Joshua W. Hollett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074110 (2021)
https://doi.org/10.1063/5.0039387
Published: February 2021
View article titled, Measuring correlated electron motion in atoms with the momentum-balance density
Open the PDF for Measuring correlated electron motion in atoms with the momentum-balance density in another window
Includes: Supplementary data
Journal Articles

Tailored coupled cluster theory in varying correlation regimes

Maximilian Mörchen, Leon Freitag, Markus Reiher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 244113 (2020)
https://doi.org/10.1063/5.0032661
Published: December 2020
View article titled, Tailored coupled cluster theory in varying correlation regimes
Open the PDF for Tailored coupled cluster theory in varying correlation regimes in another window
Includes: Supplementary data
Journal Articles

Index of multi-determinantal and multi-reference character in coupled-cluster theory

Rodney J. Bartlett, Young Choon Park, Nicholas P. Bauman, Ann Melnichuk, Duminda Ranasinghe, Moneesha Ravi, Ajith Perera
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 234103 (2020)
https://doi.org/10.1063/5.0029339
Published: December 2020
View article titled, Index of multi-determinantal and multi-reference character in coupled-cluster theory
Open the PDF for Index of multi-determinantal and multi-reference character in coupled-cluster theory in another window
Includes: Supplementary data
Journal Articles

Four-component full configuration interaction quantum Monte Carlo for relativistic correlated electron problems

Robert J. Anderson, George H. Booth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 184103 (2020)
https://doi.org/10.1063/5.0029863
Published: November 2020
View article titled, Four-component full configuration interaction quantum Monte Carlo for relativistic correlated electron problems
Open the PDF for Four-component full configuration interaction quantum Monte Carlo for relativistic correlated electron problems in another window
Journal Articles

Reduced density matrices of Richardson–Gaudin states in the Gaudin algebra basis

Charles-Émile Fecteau, Hubert Fortin, Samuel Cloutier, Paul A. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 164117 (2020)
https://doi.org/10.1063/5.0027393
Published: October 2020
View article titled, Reduced density matrices of Richardson–Gaudin states in the Gaudin algebra basis
Open the PDF for Reduced density matrices of Richardson–Gaudin states in the Gaudin algebra basis in another window
Journal Articles

Richardson–Gaudin mean-field for strong correlation in quantum chemistry

Paul A. Johnson, Charles-Émile Fecteau, Frédéric Berthiaume, Samuel Cloutier, Laurie Carrier, Marianne Gratton, Patrick Bultinck, Stijn De Baerdemacker, Dimitri Van Neck, Peter Limacher, Paul W. Ayers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 104110 (2020)
https://doi.org/10.1063/5.0022189
Published: September 2020
View article titled, Richardson–Gaudin mean-field for strong correlation in quantum chemistry
Open the PDF for Richardson–Gaudin mean-field for strong correlation in quantum chemistry in another window