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18 papers · 1 filter
Predictive Power of the Exact Constraints and Appropriate Norms in Density Functional Theory
Aaron D. Kaplan, Mel Levy, John P. Perdew
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static exter…
Dissolving salt is not equivalent to applying a pressure on water
Chunyi Zhang, Shuwen Yue, Athanassios Z. Panagiotopoulos +2
Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water's structure is drastically chan…
Nuclear quantum effects on the quasiparticle properties of the chloride anion aqueous solution within the GW approximation
Fujie Tang, Jianhang Xu, Diana Y. Qiu +1
Photoelectron spectroscopy experiments in ionic solutions reveal important electronic structure information, in which the interaction between hydrated ions and water solvent can be…
Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction
Puskar Bhattarai, Biswajit Santra, Kamal Wagle +5
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for the properties that involve significant self-interacti…
Self-Interaction Correction in Water-Ion Clusters
Kamal Wagle, Biswajit Santra, Puskar Bhattarai +4
We study the importance of self-interaction errors in density functional approximations for various water-ion clusters. We have employed the Fermi-Löwdin orbital self-interaction c…
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
Sebastian Ehlert, Uwe Huniar, Jinliang Ning +5
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 0…