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20032026
most citedThe Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide revisited

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cond-mat.mtrl-sci2026

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

Wentao Zhang, Rundong Zhao, Volker Blum

We present a large-scale parallel implementation of fully relativistic density functional theory (DFT) for both molecules and periodic solids, using the quasi-four-component (Q4C)…