نتایج جستجو برای: slater rules
تعداد نتایج: 127857 فیلتر نتایج به سال:
We consider a flagged form of the Cauchy determinant, for which we provide a combinatorial interpretation in terms of nonintersecting lattice paths. In combination with the standard determinant for the enumeration of nonintersecting lattice paths, we are able to give a new proof of the Cauchy identity for Schur functions. Moreover, by choosing different starting and end points for the lattice p...
The aim of this paper is to investigate the Stoneley waves in a non-homogeneous orthotropic granular medium under the influence of a gravity field. The frequency equation obtained, in the form of a sixth-order determinantal expression, is in agreement with the corresponding result when both media are elastic. The frequency equation when the gravity field is neglected has been deduced as a parti...
The transfer is a group homomorphism from a finite group to an abelian quotient group of a subgroup of the group. In this paper, we explain some properties of the transfer by noncommutative determinant. As a result, we can understand the properties of the transfer more naturally.
A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis set, the mean absolute deviation from experimental atomization energies for the G2 set is 3.0 kcal/mol...
Bull, A. T. (1980) in Contemporary Microbial Ecology (Ellwood, D. C., Latham, M. J., Hedger, J. N., Lynch, J. M. & Slater, J. H., eds.), pp. 107-136, Academic Press, London Bull, A. T. & Slater, J. H. (1982) in Microbial Interactwns and Communities (Bull, A. T. & Slater, J. H., eds.), vol. 1, pp. 1-12, Academic Press, London Cain, R. B. (1981) in Microbial Degradation of Xenobwtics and Recalcit...
We calculate complete basis set (CBS) limit-extrapolated ionization potentials (IPs) and electron affinities (EA) with Slater-type sets for the molecules in GW100 database. To this end, we present two new orbital (STO) of triple-(TZ) quadruple-ζ (QZ) quality, whose polarization is adequate correlated-electron methods which contain extra diffuse functions to be able correctly EAs a positive lowe...
Using the state-of-the-art screened Korringa-Kohn-Rostoker Green function method we study the electronic and magnetic properties of NiMnSb and similar Heusler alloys. We show that all these compounds are half-metals, e.g. the minority-spin band is semiconducting and the Fermi level falls within this gap resulting in 100% spin polarization at the Fermi level. The total spin moment M(t) shows the...
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