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Cover Image, Volume 39, Issue 15
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25233
Subject(s) - cover (algebra) , citation , computer science , volume (thermodynamics) , image (mathematics) , algorithm , information retrieval , theoretical computer science , arithmetic , library science , artificial intelligence , mathematics , physics , engineering , mechanical engineering , quantum mechanics
In divide‐and‐conquer (DC) method, a buffer region has been used to control the error introduced by the DC approximation. On page 909, Masato Kobayashi and colleagues propose a procedure to automatically determine the appropriate buffer region in the DC method. In this procedure, the buffer region is gradually and anisotropically enlarged based on the estimated energy error. This method works satisfactorily in calculations of many systems, including proteins. (DOI: 10.1002/jcc.25174 )