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1 . Report
Systematic study of confinement induced effects on atomic electronic structure
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Åström, Hugo
;
Lehtola, Susi
.
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4 . Report
Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program
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Kobus, Jacek
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Lehtola, Susi
.
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4 . Report
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: a Way Out of Multiple Minima and Symmetry Breaking
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by
Schwalbe, Sebastian
;
Schulze, Wanja Timm
;
Trepte, Kai
;
Lehtola, Susi
.
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6 . Academic Journal
A call to arms: Making the case for more reusable libraries.
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Lehtola, Susi
.
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Journal of Chemical Physics
. 11/14/2023, Vol. 159 Issue 18, p1-13. 13p.
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3 . Academic Journal
Reproducibility of density functional approximations: How new functionals should be reported.
저자
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Lehtola, Susi
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Marques, Miguel A. L.
.
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Journal of Chemical Physics
. 9/21/2023, Vol. 159 Issue 11, p1-14. 14p.
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4 . Report
Importance profiles. Visualization of atomic basis set requirements
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Lehtola, Susi
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3 . Report
Insight on Gaussian basis set truncation errors in weak to intermediate magnetic fields with an approximate Hamiltonian
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Åström, Hugo
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Lehtola, Susi
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4 . Report
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
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Schattenberg, Caspar J.
;
Wodyński, Artur
;
Åström, Hugo
;
Sundholm, Dage
;
Kaupp, Martin
, et al.
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7 . Report
Automatic Generation of Accurate and Cost-efficient Auxiliary Basis Sets
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Lehtola, Susi
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J. Chem. Theory Comput. 19, 6242 (2023)
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3 . Report
On the accuracy of a recent regularized nuclear potential
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Lehtola, Susi
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J. Chem. Theory Comput. 19, 4033 (2023)
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