Author

Volker Blum

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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

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) method and numeric atom-centered orbital basis sets. Our approach employs a domain decomposition method on nonuniform real-space integration...

Wentao Zhang, Rundong Zhao, Volker Blum · 0 citations

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