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.
Abstract. The divide-and-conquer density-functional approach is implemented for electronic structure calculations of clean surfaces and surface adsorption. The method divides a semi-infinite solid-state system into subsystems and determines each subsystem density separately. We have applied the method to study two low index Li surfaces and the chemisorption of a monolayer of atomic hydrogen on the Li(100) surface. Surface and adsorption energies converge well with respect to the number of buffer atoms and surface layers. Our converged energies are in very good agreement with accurate theoretical and available experimental results.