Author

Rundong Zhao

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Preprint Aug 2026

A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals

The fully relativistic band structure for a 3,383 atom-per-unit-cell doped hybrid organic-inorganic perovskite, (PEA)2(Pb1-xBix)I4 (PEA=phenethylammonium), showing nearly ideal scalability between 336 and 672 physical CPU cores.

Wentao Zhang, Rundong Zhao, Volker Blum · 0 citations