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
Adaptive Subsystem Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00698
Abstract: Subsystem density functional theory (DFT) is emerging as a powerful electronic structure method for large-scale simulations of molecular condensed phases and interfaces. Key to its computational efficiency is the use of approximate nonadditive noninteracting kinetic… read more here.
Keywords: theory; functional theory; subsystem; subsystem density ... See more keywords