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| - Relativistic Pseudopotentional Incorporating Core/Valence Polarization and NonlocalEffects
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| Abstract
| - A relativistic pseudopotentional (RPP) for use in ab initio molecular electronic structure calculations isderived in the context of the relativistic effective core potential (REP) method of Lee et al. The resultingatom-specific RPP has salient features of the REP imbedded within it while retaining the form of a functionalthat is dynamically defined at runtime when used in calculations on molecules. The RPP is determinedfrom Dirac−Fock wave functions for the isolated atom. Outer core two-electron interactions are incorporatedinto the RPP by means of variable coefficients that are defined in the context of the final molecular wavefunction. This form permits polarization of the outer core shells analogous to that occurring in all-electronmolecular Hartree−Fock calculations while retaining these shells as part of the atomic pseudopotentional.Use of the RPP in post-Hartree−Fock molecular calculations permits the incorporation of core/valencecorrelation effects.
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