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cond-mat.mtrl-sci2026
A Wannier-first approach for extended chiral systems
Yashpal Singh, Juan E. Peralta, Koblar A. Jackson +1
We present a real-space formulation of DFT for extended systems in which localized Wannier-like functions are constructed directly from localized Gaussian basis functions without e…
cond-mat.mtrl-sci2026
A systematic study of single molecule metallocenes with 4d and 3d transition metal atoms
Daniela Herrera-Molina, Kushantha P. K. Withanage, Jesus N. Pedroza-Montero +3
The realization of spin-based devices remains one of the central goals of spintronics research. Single-molecule magnets (SMMs) constitute an important class of nanoscale magnetic s…