منابع مشابه
X a Method with Pseudopotentials
The l a method for an atom or molecule is transformed into an all-electron pseudopotential formalism. The equations of the l a method are exactly transformed into pseudo-orbital equations and the resulting pseudopotentials are replaced by simple density-dependent potentials derived from Thomas-Fermi model. It is shown that the new formalism satisfies the virial theorem. As the first application...
متن کاملOscillator strengths with pseudopotentials
The time-dependent local-density approximation (TDLDA) is shown to remain accurate in describing the atomic response of group IB elements under the additional approximation of using pseudopotentials to treat the effects of core electrons. This extends the work of Zangwill and Soven who showed the utility of the all-electron TDLDA in the atomic response problem.
متن کاملUltrasoft spin-dependent pseudopotentials.
The use of the spin-dependent pseudopotentials has been shown to markedly enhance the transferability of the commonly used spin-neutral pseudopotential method for the study of the structural and magnetic properties of transition-metal-containing materials. Unfortunately, because the method was based on the rather expensive norm-conserving pseudopotential formalism, the method was limited to the...
متن کاملTransferable relativistic Dirac-Slater pseudopotentials
We present a method for constructing a scalar-relativistic pseudopotential that provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are self-consistently computed in the valence region at the exact all-electron scalar relativistic eigenvalues. This method improves transferability of the resulting pseudopote...
متن کاملPseudopotentials for correlated-electron calculations
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 ...
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ژورنال
عنوان ژورنال: Zeitschrift für Naturforschung A
سال: 1980
ISSN: 1865-7109,0932-0784
DOI: 10.1515/zna-1980-0609