caa a22 4500 605487391 CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00214-015-1711-x doi (NATIONALLICENCE)springer-10.1007/s00214-015-1711-x Finzel K. IFM, Linköpings Universitetet, Fysikhuset, 58183, Linköping, Sweden aut Shell-structure-based functionals for the kinetic energy [Elektronische Daten] [K. Finzel] A new group of shell-structure-based functionals, which rely on proper representation of the atomic shell structure in real space, is introduced. Starting from the model of a perfect piecewise exponential decaying electron density, an analytical expression for the kinetic energy density including two parameters is given. It is shown that parameter values which lead to a proper shell structure in real space give rise to suitable kinetic energy functionals. Springer-Verlag Berlin Heidelberg, 2015 Orbital-free DFT nationallicence Atomic shell structure nationallicence Pauli potential nationallicence Kinetic energy density nationallicence Atoms nationallicence Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-10 1432-881X 134:9<1 2015 134 214 https://doi.org/10.1007/s00214-015-1711-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1711-x text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Finzel K. IFM, Linköpings Universitetet, Fysikhuset, 58183, Linköping, Sweden aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-10 1432-881X 134:9<1 2015 134 214