Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package
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DOI: 10.1002/jcc.27058
Abstract: We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity… read more here.
Keywords: time; pyscf; implementation real; real time ... See more keywords