How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree-Fock Density?
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00313
Abstract: Density functional theory (DFT) is the most widely used electronic structure method, due to its simplicity and cost effectiveness. The accuracy of a DFT calculation depends not only on the choice of the density functional… read more here.
Keywords: density; density driven; ionic aqueous; density corrected ... See more keywords
Understanding Density-Driven Errors for Reaction Barrier Heights.
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DOI: 10.1021/acs.jctc.2c00953
Abstract: Delocalization errors, such as charge-transfer and some self-interaction errors, plague computationally efficient and otherwise accurate density functional approximations (DFAs). Evaluating a semilocal DFA non-self-consistently on the Hartree-Fock (HF) density is often recommended as a computationally… read more here.
Keywords: driven errors; density; barrier heights; density driven ... See more keywords
A Density-Driven Method for the Placement of Biological Cells Over Two-Dimensional Manifolds
Sign Up to like & getrecommendations! Published in 2018 at "Frontiers in Neuroinformatics"
DOI: 10.3389/fninf.2018.00012
Abstract: We introduce a graphical method originating from the computer graphics domain that is used for the arbitrary placement of cells over a two-dimensional manifold. Using a bitmap image whose luminance provides cell density, this method… read more here.
Keywords: method; two dimensional; density; cells two ... See more keywords