most citedExtension of Second-Principles Density Functional Theory into the time domain

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cond-mat.mtrl-sci2025★ 1 cited

Extension of Second-Principles Density Functional Theory into the time domain

Toraya Fernández-Ruiz, Jorge Íñiguez, Javier Junquera +1

We present an extension of the second-principles density functional theory (SPDFT) method to perform time-dependent simulations. Our approach, which calculates the evolution of the…