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Spherical vs. Non-Spherical and Symmetry-Preserving vs. Symmetry-Breaking Densities of Open-Shell Atoms in Density Functional Theory
Shah Tanvir ur Rahman Chowdhury, John P. Perdew
The atomization energies of molecules from first-principles density functional approximations improve from the local spin-density approximation (LSDA) to the Perdew-Burke-Ernzerhof…
Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials
Chunyi Zhang, Fujie Tang, Mohan Chen +5
Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately…
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…