The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
An approach is proposed to reduce the computational effort required for solving Kohn–Sham equation through rejecting some unoccupied orbitals with negligible influence on the total energy in the process of iteration. A formula has been derived to estimate the error of the total energy resulted from rejecting some unoccupied orbitals and it is used to set up the threshold for rejection of orbitals. The method has been tested with several representative molecules as samples and the obtained result is satisfactory.