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cond-mat.mtrl-sci2026
Performance of Tkatchenko-Scheffler Dispersion Method with Updated van der Waals Radii: Importance for Alkali-Containing Systems
Aaron M. Schankler, Ruyi Song, Sampreeti Bhattacharya +5
The Tkatchenko-Scheffler (TS) pairwise method to calculate dispersion interactions is a widely used approach to incorporate missing long-range van der Waals contributions in semilo…
physics.comp-ph2026
Proton Quantum Effects in HS Electronic Structure: A Multicomponent DFT study via Nuclear-Electronic Orbital Method
Jianhang Xu, Aaron M. Schankler, Yosuke Kanai
We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure HS, a benchmark hydrogen-rich superconductor with a critical temperatur…