Publications

29. Real-space machine learning of correlation density functionals

E. Polak, H. Zhao and S. Vuckovic

https://chemrxiv.org/engage/chemrxiv/article-details/66e75a1b12ff75c3a16e9d00

27. Identifying and embedding transferability in datadriven representations of chemical space

T. Gould, B. Chan, S. G. Dale, and S. Vuckovic

Chem. Sci., 2024, Advance Article

26. Regularized and Opposite Spin-Scaled Functionals from Møller–Plesset Adiabatic Connection─Higher Accuracy at Lower Cost

K. J. Daas, D. P. Kooi, N. C. Peters, E. Fabiano, F. Della Sala, P. Gori-Giorgi, and S. Vuckovic

J. Phys. Chem. Lett. 14, 8448 (2023).

25. Nonlocal Functionals Inspired by the Strongly Interacting Limit of DFT: Exact Constraints and Implementation

S. Vuckovic and H. Bahmann

J. Chem. Theory Comput. 19, 6172 (2023).

24. Using AI to Navigate through the DFA Zoo

S. Vuckovic

Nat Comput Sci 3, 6 (2023).

23. Extending Density Functional Theory with near Chemical Accuracy beyond Pure Water

S. Song, S. Vuckovic, Y. Kim, H. Yu, E. Sim, and K. Burke

Nat Commun 14, 799 (2023).

Featured article

22. Density functionals based on the mathematical structure of the strong-interaction limit of DFT

S. Vuckovic, A. Gerolin, T. J. Daas, H. Bahmann, G. Friesecke, and P. Gori‐Giorgi

WIREs Comput Mol Sci 13, (2022).

21. Quantification of Geometric Errors Made Simple: Application to Main-Group Molecular Structures

S. Vuckovic

J. Phys. Chem. A 126, 1300 (2022).

20. Improving Results by Improving Densities: Density-Corrected Density Functional Theory

E. Sim, S. Song, S. Vuckovic, and K. Burke

J. Am. Chem. Soc. 144, 6625 (2022).

19. Density-Corrected DFT Explained: Questions and Answers

S. Song, S. Vuckovic, E. Sim, and K. Burke

J. Chem. Theory Comput. 18, 817 (2022).

18. Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection

T. J. Daas, E. Fabiano, F. Della Sala, P. Gori-Giorgi, and S. Vuckovic

J. Phys. Chem. Lett. 12, 4867 (2021).

17. Density Sensitivity of Empirical Functionals

S. Song, S. Vuckovic, E. Sim, and K. Burke

J. Phys. Chem. Lett. 12, 800 (2021).

16. 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, E. W. F. Smeets, S. Vuckovic, A. D. Powell, K. Doblhoff-Dier, and G.-J. Kroes,

J. Phys. Chem. Lett. 11, 10552 (2020).

15. Quantifying and Understanding Errors in Molecular Geometries

S. Vuckovic and K. Burke

J. Phys. Chem. Lett. 11, 9957 (2020).

14. Large Coupling-Strength Expansion of the Møller–Plesset Adiabatic Connection: From Paradigmatic Cases to Variational Expressions for the Leading Terms

T. J. Daas, J. Grossi, S. Vuckovic, Z. H. Musslimani, D. P. Kooi, M. Seidl, K. J. H. Giesbertz, and P. Gori-Giorgi

The Journal of Chemical Physics 153, 214112 (2020).

13. MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory

S. Vuckovic, E. Fabiano, P. Gori-Giorgi, and K. Burke

J. Chem. Theory Comput. 16, 4141 (2020).

12. Density Functional Analysis: The Theory of Density-Corrected DFT

S. Vuckovic, S. Song, J. Kozlowski, E. Sim, and K. Burke

J. Chem. Theory Comput. 15, 6636 (2019).

11. Range-Separation and the Multiple Radii Functional Approximation Inspired by the Strongly Interacting Limit of Density Functional Theory

T. Gould and S. Vuckovic

The Journal of Chemical Physics 151, 184101 (2019).

Editor's Pick

10. Density Functionals from the Multiple-Radii Approach: Analysis and Recovery of the Kinetic Correlation Energy

S. Vuckovic

J. Chem. Theory Comput. 15, 3580 (2019).

9. Communication: Strong-Interaction Limit of an Adiabatic Connection in Hartree-Fock Theory

M. Seidl, S. Giarrusso, S. Vuckovic, E. Fabiano, and P. Gori-Giorgi

The Journal of Chemical Physics 149, 241101 (2018).

8. Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average

S. Giarrusso, S. Vuckovic, and P. Gori-Giorgi

J. Chem. Theory Comput. 14, 4151 (2018).

7. Restoring Size Consistency of Approximate Functionals Constructed from the Adiabatic Connection

S. Vuckovic, P. Gori-Giorgi, F. Della Sala, and E. Fabiano

J. Phys. Chem. Lett. 9, 3137 (2018).

6. Augmented Potential, Energy Densities, and Virial Relations in the Weak- and Strong-Interaction Limits of DFT

S. Vuckovic, M. Levy, and P. Gori-Giorgi

The Journal of Chemical Physics 147, 214107 (2017).

Special Collection: JCP Editors' Choice 2017

5. Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy

S. Vuckovic and P. Gori-Giorgi

J. Phys. Chem. Lett. 8, 2799 (2017).

Highlighted by ACS in Spotlights

4. Interpolated Energy Densities, Correlation Indicators and Lower Bounds from Approximations to the Strong Coupling Limit of DFT

S. Vuckovic, T. J. P. Irons, L. O. Wagner, A. M. Teale, and P. Gori-Giorgi

Phys. Chem. Chem. Phys. 19, 6169 (2017).

3. Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

S. Vuckovic, T. J. P. Irons, A. Savin, A. M. Teale, and P. Gori-Giorgi

J. Chem. Theory Comput. 12, 2598 (2016).

ACS Editors' choice

2. Challenging the Lieb–Oxford Bound in a Systematic Way

M. Seidl, S. Vuckovic, and P. Gori-Giorgi

Molecular Physics 114, 1076 (2016).

1. Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime

S. Vuckovic, L. O. Wagner, A. Mirtschink, and P. Gori-Giorgi

J. Chem. Theory Comput. 11, 3153 (2015).