Premium
Kinetic energy component in the divide‐and‐conquer method
Author(s) -
Zhou Zhongxiang
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560480836
Subject(s) - kinetic energy , divide and conquer algorithms , component (thermodynamics) , energy (signal processing) , statistical physics , basis (linear algebra) , set (abstract data type) , thermodynamics , physics , chemistry , computational chemistry , mathematics , computer science , classical mechanics , quantum mechanics , algorithm , geometry , programming language
The kinetic energy component is shown to be a well‐defined quantity in the divide‐and‐conquer method. This kinetic energy converges to the conventional Kohn–Sham kinetic energy when the numbers of the “buffer atoms” for subsystems increase. Numerical results from sample calculations confirm that the kinetic energy component converges to the Kohn–Sham value as the basis set increases. © 1993 John Wiley & Sons, Inc.