Pseudopotentials for correlated-electron calculations
نویسندگان
چکیده
We describe a semiempirical method for constructing pseudopotentials for use in correlated wave-function calculations which involves using a combination of calculated and experimental quantities. The pseudopotentials are generated from single-valence-electron configurations and satisfy a norm-conservation condition. Core relaxation and core-polarization effects are taken into account. Detailed results for a typical atom with s and p valence electrons ~silicon! and a transition metal atom ~titanium! are given. The method works very well for silicon but is not satisfactory for titanium.
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تاریخ انتشار 2000