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Stefan Vuckovic
Stefan Vuckovic
Department of Chemistry, University of Fribourg, Fribourg, Switzerland
Bestätigte E-Mail-Adresse bei unifr.ch
Titel
Zitiert von
Zitiert von
Jahr
Density functional analysis: The theory of density-corrected DFT
S Vuckovic, S Song, J Kozlowski, E Sim, K Burke
Journal of chemical theory and computation 15 (12), 6636-6646, 2019
962019
Improving results by improving densities: Density-corrected density functional theory
E Sim, S Song, S Vuckovic, K Burke
Journal of the American Chemical Society 144 (15), 6625-6639, 2022
662022
Exchange–correlation functionals via local interpolation along the adiabatic connection
S Vuckovic, TJP Irons, A Savin, AM Teale, P Gori-Giorgi
Journal of chemical theory and computation 12 (6), 2598-2610, 2016
552016
Density functional theory for molecule–metal surface reactions: When does the generalized gradient approximation get it right, and what to do if it does not
N Gerrits, EWF Smeets, S Vuckovic, AD Powell, K Doblhoff-Dier, GJ Kroes
The journal of physical chemistry letters 11 (24), 10552-10560, 2020
532020
Hydrogen molecule dissociation curve with functionals based on the strictly correlated regime
S Vuckovic, LO Wagner, A Mirtschink, P Gori-Giorgi
Journal of chemical theory and computation 11 (7), 3153-3162, 2015
512015
Density-corrected DFT explained: Questions and answers
S Song, S Vuckovic, E Sim, K Burke
Journal of chemical theory and computation 18 (2), 817-827, 2022
482022
Quantifying and understanding errors in molecular geometries
S Vuckovic, K Burke
The journal of physical chemistry letters 11 (22), 9957-9964, 2020
432020
Simple fully nonlocal density functionals for electronic repulsion energy
S Vuckovic, P Gori-Giorgi
The journal of physical chemistry letters 8 (13), 2799-2805, 2017
402017
Density sensitivity of empirical functionals
S Song, S Vuckovic, E Sim, K Burke
The journal of physical chemistry letters 12 (2), 800-807, 2021
392021
Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT
S Vuckovic, TJP Irons, LO Wagner, AM Teale, P Gori-Giorgi
Physical Chemistry Chemical Physics 19 (8), 6169-6183, 2017
372017
Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory
M Seidl, S Giarrusso, S Vuckovic, E Fabiano, P Gori-Giorgi
The Journal of chemical physics 149 (24), 2018
352018
Restoring size consistency of approximate functionals constructed from the adiabatic connection
S Vuckovic, P Gori-Giorgi, F Della Sala, E Fabiano
The Journal of Physical Chemistry Letters 9 (11), 3137-3142, 2018
332018
Challenging the Lieb–Oxford bound in a systematic way
M Seidl, S Vuckovic, P Gori-Giorgi
Molecular Physics 114 (7-8), 1076-1085, 2016
332016
Response potential in the strong-interaction limit of density functional theory: Analysis and comparison with the coupling-constant average
S Giarrusso, S Vuckovic, P Gori-Giorgi
Journal of chemical theory and computation 14 (8), 4151-4167, 2018
292018
Augmented potential, energy densities, and virial relations in the weak-and strong-interaction limits of DFT
S Vuckovic, M Levy, P Gori-Giorgi
The Journal of Chemical Physics 147 (21), 2017
292017
Large coupling-strength expansion of the Møller–Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms
KJ Daas, J Grossi, S Vuckovic, ZH Musslimani, DP Kooi, M Seidl, ...
The Journal of chemical physics 153 (21), 2020
212020
Noncovalent interactions from models for the Møller–Plesset adiabatic connection
KJ Daas, E Fabiano, F Della Sala, P Gori-Giorgi, S Vuckovic
The journal of physical chemistry letters 12 (20), 4867-4875, 2021
202021
Density functionals based on the mathematical structure of the strong‐interaction limit of DFT
S Vuckovic, A Gerolin, KJ Daas, H Bahmann, G Friesecke, P Gori‐Giorgi
Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (2), e1634, 2023
192023
Extending density functional theory with near chemical accuracy beyond pure water
S Song, S Vuckovic, Y Kim, H Yu, E Sim, K Burke
Nature communications 14 (1), 799, 2023
152023
MAP: an MP2 accuracy predictor for weak interactions from adiabatic connection theory
S Vuckovic, E Fabiano, P Gori-Giorgi, K Burke
Journal of chemical theory and computation 16 (7), 4141-4149, 2020
122020
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