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Cover Image, Volume 116, Issue 19
Publication year - 2016
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.25226
Subject(s) - cover (algebra) , atomic orbital , grid , computer science , volume (thermodynamics) , citation , field (mathematics) , image (mathematics) , information retrieval , physics , world wide web , geometry , quantum mechanics , artificial intelligence , mathematics , electron , mechanical engineering , pure mathematics , engineering
On page 1397, Woo Youn Kim and co‐workers propose an efficient initial guess method for grid‐based density functional theory calculations. The grid‐cutting method produces initial density and orbitals through pre‐calculations in an inner simulation box made by removing the outer region of the full area. The new method is about 20% faster and has about 45% fewer self‐consistent‐field cycles than conventional methods, due to the high‐quality initial density and orbitals being closer to the corresponding fully converged orbitals. (DOI: 10.1002/qua.25193 )