most citedSystematic generation of electron models for Second-Principles Density Functional Theory Methods

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cond-mat.mtrl-sci2025★ 1 cited

Systematic generation of electron models for Second-Principles Density Functional Theory Methods

Nayara Carral-Sainz, Toraya Fernández-Ruiz, Jorge Íñiguez +2

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables…