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Cover Image, Volume 115, Issue 16
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.24973
Subject(s) - cover (algebra) , radius , citation , cutoff , volume (thermodynamics) , energy (signal processing) , physics , computer science , nanotechnology , world wide web , quantum mechanics , materials science , mechanical engineering , engineering , computer security
An atomic energy contribution to the total energy in a high‐dimensional neural network potential for liquid water is presented on page 1032 (DOI: 10.1002/qua.24890 ) by Jörg Behler. The transparent blue sphere defines the local atomic environment of one of the oxygen atoms that is highlighted in yellow. Its atomic energy depends on the positions of all atoms shown as large spheres within a cutoff radius. During molecular dynamics simulations, atoms can enter and leave this local environment.