The theoretical community is in the midst of unraveling the nature of resonantly interacting fermionic superfluids (S1–S9) with particular emphasis on the strongly interacting Fermi gas (S10). In the BCS-BEC crossover picture (S11), the strongly interacting Fermi gas is intermediate between the weak coupling BCS and BEC limits. In addressing the nature of the excitations from the conventional m...

We compare new experimental x-ray total mass attenuation coefficients of silicon obtained with the x-ray extended-range technique (XERT) from 5 to 20 keV with theoretical calculations and earlier experimental measurements over a 5 to 50 keV energy range. The accuracy of between 0.27% and 0.5% of the XERT data allows us to probe alternate atomic and solid state wave function calculations and to ...

We report a theoretical investigation of the CH4 + Cl hydrogen abstraction reaction in the framework of empirical valence bond (EVB) theory. The main purpose of this study is to benchmark the EVB method against previous experimental and theoretical work. Analytical potential energy surfaces for the reaction have been developed on which quasi-classical trajectory calculations were carried out. T...

We have carried out a theoretical and experimental investigation of the beryllium K-edge soft x-ray absorption fine structure of beryllium compounds in the oxygen group, considering BeO, BeS, BeSe, and BeTe. Theoretical spectra are obtained ab initio, through many-body perturbation theory, by solving the Bethe-Salpeter equation (BSE), and by supercell calculations using the core-hole approximat...

I shortly review the present status of the theoretical estimates of ε/ε . I consider a few aspects of the theoretical calculations which may be relevant in understanding the present experimental results. I discuss the role of higher order chiral corrections and in general of non-factorizable contributions for the explanation of the ∆I = 1/2 selection rule in kaon decays and ε/ε . Lacking reliab...

In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is ...

The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic data i.e. rate constants of the reactions. The methods used for calculations are RHF, B3LYP and MP2 with 6-31G* b...