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Cover Image, Volume 115, Issue 23
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25025
Subject(s) - cover (algebra) , pauli exclusion principle , atom (system on chip) , physics , theoretical physics , image (mathematics) , simple (philosophy) , quantum mechanics , computer science , philosophy , epistemology , artificial intelligence , mechanical engineering , engineering , embedded system
Orbital‐free DFT calculations promise a valuable physical description at relatively low computational cost. On page 1629 (DOI: 10.1002/qua.24986 ), Kati Finzel provides a simple approximation for the Pauli potential for the ground state of atomic systems, which in connection with Hohenberg‐Kohn variational procedure yields self‐consistent electron densities exhibiting proper atomic shell structure. The cover shows the radial electron density for the Be atom obtained from such an orbital‐free calculation as well as a logarithmic plot of the electron density. Image prepared with technical assistance from M. Kohout.