Kinetic energy component in the divide-and-conquer method



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.