A general notion of completely monotone functionals on an ordered Banach algebra B into a proper H*-algebra A with an integral representation for such functionals is given. As an application of this result we have obtained a characterization for the generalized completely continuous monotone functions on weighted foundation semigroups. A generalized version of Bochner’s theorem on foundation se...

The specific reaction parameter (SRP) approach to density functional theory (DFT) has enabled a chemically accurate description of reactive scattering experiments for activated H2-metal systems (H2 + Cu(111) and Cu(100)), but its application has not yet resulted in a similarly accurate description of non-activated or weakly activated H2-metal systems. In this study, the effect of the choice of ...

Widely used parametricgeneralizedlinearmodels are, unfortunately,a somewhat limited class of speciŽ cations. Nonparametric aspects are often introduced to enrich this class, resulting in semiparametricmodels. Focusingon single or k-sample problems,many classical nonparametricapproachesare limited to hypothesis testing.Those that allow estimation are limited to certain functionals of the underly...

The J =0 ground state of a drop of 8 neutrons and the lowest 1/2 and 3/2 states of 7-neutron drops, all in an external well, are computed accurately with variational and Green's function Monte Carlo methods for a Hamiltonian containing the Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. These states are also calculated using Skyrme-type energy-density functionals. Commonly used ...

Here, we investigate the effect of exchange correlation (XC) functionals and role 3s(2p) orbitals Co(Si) as core/valence states on vibrational thermodynamic properties CoSi. Phonon calculations are carried out by finite displacement method with supercell approach using equilibrium crystal structures obtained from DFT calculations. Three XC functionals, viz. LDA, PBEsol SCAN employed. gives high...

The Mössbauer spectroscopy of iron carbides (α-Fe, γ'-FeC, η-Fe2C, ζ-Fe2C, χ-Fe5C2, h-Fe7C3, θ-Fe3C, o-Fe7C3, γ'-Fe4C, γ''-Fe4C, and α'-Fe16C2) is predicted utilizing the all electron full-potential linearized augmented plane wave (FLAPW) approach across various functionals from LDA to GGA (PBE, PBEsol, and GGA + U) to meta-GGA to hybrid functionals. To validate the predicted MES from different...

functionals were discovered and used by volterra over a century ago in his study of the motions of viscous elastic materials and electromagnetic fields. the need to precisely account for the qualitative effects of the cohesion and shape of the domains of these functionals was the major impetus to the development of the branch of mathematics known as topology, and today large numbers of mathemat...

Let G be a locally compact group, and consider the weakly-almost periodic functionals on M(G), the measure algebra of G, denoted by WAP(M(G)). This is a C∗-subalgebra of the commutative C∗-algebra M(G)∗, and so has character space, say K. In this paper, we investigate properties of K. We present two proofs, one using tensor product techniques, and the other using vector-valued integration, to s...

In this paper, we extend the adjoint error correction of Pierce and Giles [SIAM Review, 42 (2000), pp. 247-264] for obtaining superconvergent approximations of functionals to Galerkin methods. We illustrate the technique in the framework of discontinuous Galerkin methods for ordinary differential and convection-diffusion equations in one space dimension. It is well known that approximations to ...