Kinetic energy component in the divide-and-conquer method
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 355–361, 13/20 March 1993
How to Cite
Zhou, Z. (1993), Kinetic energy component in the divide-and-conquer method. Int. J. Quantum Chem., 48: 355–361. doi: 10.1002/qua.560480836
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 15 MAR 1993
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.