Local Density Functional Theories of Ionic and Molecular Solids

摘要: Publisher Summary This chapter presents local density functional theories of ionic and molecular solids. It describes a different application density-functional theory, an approximate method called the (Gordon–Kim) electron-gas models that is useful for calculating interaction energies between closed-shell atoms molecules. Fundamental to almost all discussions systems assumption these consist units, with electrons tightly bound specific molecule. Molecular solids, instance, are characterized by having highly localized about their parent nuclei, very little electronic in interstitial regions. extreme electron localization allows great simplification local-density theories. To first approximation, structure interacting molecules can be taken as sum unperturbed densities those The evaluation energy then simple; given alone needs evaluated. also discusses problem how best should noted electron-gas-model calculations discussed, total still represented distributions constituent However, instead using gas-phase charge distributions, one uses perturbed crystalline environment around