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The Journal of Chemical Physics
|
July 7, 2007
Diminished gradient dependence of density functionals: constraint satisfaction and self-interaction correction
Gábor I Csonka, Oleg A Vydrov, Gustavo E Scuseria, et al.
Science (New York, N.Y.)
|
January 7, 2017
Density functional theory is straying from the path toward the exact functional
Michael G Medvedev, Ivan S Bushmarinov, Jianwei Sun, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
March 7, 2025
Atomic ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms
Rohan Maniar, Priyanka B Shukla, J Karl Johnson, et al.
The Journal of Chemical Physics
|
March 11, 2006
Scaling down the Perdew-Zunger self-interaction correction in many-electron regions
Oleg A Vydrov, Gustavo E Scuseria, John P Perdew, et al.
The Journal of Chemical Physics
|
November 30, 2006
Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals
Adrienn Ruzsinszky, John P Perdew, Gábor I Csonka, et al.
The Journal of Physical Chemistry. A
|
September 27, 2024
Vertical Ionization Energies, Generalized Kohn-Sham Orbital Energies, and the Curious Case of the Copper Oxide Anions
Chandra Shahi, Rohan Maniar, Jinliang Ning, et al.
The Journal of Chemical Physics
|
February 13, 2026
Hartree-Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes
Niraj Pangeni, Chandra Shahi, John P Perdew, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
March 10, 2026
Electron localization in noncompact covalent bonds captured by the r<sup>2</sup>SCAN+<i>V</i> approach
Yubo Zhang, Da Ke, Rohan Maniar, et al.
The Journal of Chemical Physics
|
February 8, 2013
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
Jianwei Sun, Robin Haunschild, Bing Xiao, et al.
Physical Review Letters
|
February 1, 2008
High-level correlated approach to the jellium surface energy, without uniform-gas input
Lucian A Constantin, J M Pitarke, J F Dobson, et al.
Page
of 11
Search research articles
Search
Showing results (61-70 of 101) with videos related to
Sort By:
Page
of 11
The Journal of Chemical Physics
|
July 7, 2007
Diminished gradient dependence of density functionals: constraint satisfaction and self-interaction correction
Gábor I Csonka, Oleg A Vydrov, Gustavo E Scuseria, et al.
Science (New York, N.Y.)
|
January 7, 2017
Density functional theory is straying from the path toward the exact functional
Michael G Medvedev, Ivan S Bushmarinov, Jianwei Sun, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
March 7, 2025
Atomic ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms
Rohan Maniar, Priyanka B Shukla, J Karl Johnson, et al.
The Journal of Chemical Physics
|
March 11, 2006
Scaling down the Perdew-Zunger self-interaction correction in many-electron regions
Oleg A Vydrov, Gustavo E Scuseria, John P Perdew, et al.
The Journal of Chemical Physics
|
November 30, 2006
Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals
Adrienn Ruzsinszky, John P Perdew, Gábor I Csonka, et al.
The Journal of Physical Chemistry. A
|
September 27, 2024
Vertical Ionization Energies, Generalized Kohn-Sham Orbital Energies, and the Curious Case of the Copper Oxide Anions
Chandra Shahi, Rohan Maniar, Jinliang Ning, et al.
The Journal of Chemical Physics
|
February 13, 2026
Hartree-Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes
Niraj Pangeni, Chandra Shahi, John P Perdew, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
March 10, 2026
Electron localization in noncompact covalent bonds captured by the r<sup>2</sup>SCAN+<i>V</i> approach
Yubo Zhang, Da Ke, Rohan Maniar, et al.
The Journal of Chemical Physics
|
February 8, 2013
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
Jianwei Sun, Robin Haunschild, Bing Xiao, et al.
Physical Review Letters
|
February 1, 2008
High-level correlated approach to the jellium surface energy, without uniform-gas input
Lucian A Constantin, J M Pitarke, J F Dobson, et al.
Page
of 11