Analytical gradients for subsystem density functional theory within the slater‐function‐based amsterdam density functional program
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24670
Abstract: We present a new implementation of analytical gradients for subsystem density‐functional theory (sDFT) and frozen‐density embedding (FDE) into the Amsterdam Density Functional program (ADF). The underlying theory and necessary expressions for the implementation are derived… read more here.
Keywords: density functional; theory; gradients subsystem; subsystem density ... See more keywords