Phys. Rev. B 62, 13347–13355 (2000)Pseudopotentials for correlated-electron calculationsReceived 10 May 2000; revised 31 July 2000; published in the issue dated 15 November 2000 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. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.62.13347
DOI:
10.1103/PhysRevB.62.13347
PACS:
71.15.Hx, 31.25.-v, 02.70.Lq
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