Shell-structure-based functionals for the kinetic energy
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| 003 | CHVBK | ||
| 005 | 20210128100450.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20150901xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1711-x |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1711-x | ||
| 100 | 1 | |a Finzel |D K. |u IFM, Linköpings Universitetet, Fysikhuset, 58183, Linköping, Sweden |4 aut | |
| 245 | 1 | 0 | |a Shell-structure-based functionals for the kinetic energy |h [Elektronische Daten] |c [K. Finzel] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Orbital-free DFT |2 nationallicence | |
| 690 | 7 | |a Atomic shell structure |2 nationallicence | |
| 690 | 7 | |a Pauli potential |2 nationallicence | |
| 690 | 7 | |a Kinetic energy density |2 nationallicence | |
| 690 | 7 | |a Atoms |2 nationallicence | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/9(2015-09-01), 1-10 |x 1432-881X |q 134:9<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1711-x |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1711-x |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a Finzel |D K. |u IFM, Linköpings Universitetet, Fysikhuset, 58183, Linköping, Sweden |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/9(2015-09-01), 1-10 |x 1432-881X |q 134:9<1 |1 2015 |2 134 |o 214 | ||