Efficient Implementation of Density Functional Theory Based Embedding for Molecular and Periodic Systems Using Gaussian Basis Functions
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00380
Abstract: A practical and effective implementation of density functional theory based embedding is reported, which allows us to treat both periodic and aperiodic systems on an equal footing. Its essence is the expansion of orbitals and… read more here.
Keywords: theory; functional theory; density; implementation density ... See more keywords
Mixed-Precision Implementation of the Density Matrix Renormalization Group.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00632
Abstract: The mixed-precision optimization is an effective emerging technique for quantum chemistry methods to obtain better computational performance and maintain the chemical accuracy. Here, we developed a two-level mixed-precision implementation for the density matrix renormalization group… read more here.
Keywords: mixed precision; accuracy; implementation density; precision ... See more keywords