We analyze the difference between the correlation energy as defined within the conventional quantum chemistry framework and its namesake in density-functional theory. Both quantities are rigorously defined concepts; one finds that E QC c ≥ E DF T c. We give numerical and analytical arguments suggesting that the numerical difference between the two rigorous quantities is small. Finally, approxim...

We have developed a small, light, and multi-functional electronic personal dosimeter (EPD) using four semiconductor radiation detectors for dose monitoring of workers at nuclear power plants and high-energy accelerator facilities. This dosimeter is about 103 x 55 x 15 mm in size and approximately 110 g in weight, and capable of measuring gamma-ray and neutron doses in Hp(10), and beta-ray dose ...

In this paper the vibration of a spinning cylindrical shell made of functional graded material is investigated. After a brief introduction of FG materials, by employing higher order theory for shell deformation, constitutive relationships are derived. Next, governing differential equation of spinning cylindrical shell is obtained through utilizing energy method and Hamilton’s principle. Making ...

By performing six-dimensional quantum-dynamical calculations on potential energy surfaces derived from density Ž . Ž . functional theory total-energy calculations, we have determined the sticking probability of H on Rh 100 , Pd 100 and 2 Ž . Ag 100 . In particular, we have focused on the dependence of the sticking probability on the initial rotational state of the impinging hydrogen beam. The d...

The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method can be interpreted in terms of a coupling of zero-point energies of characteristic modes of semilocal exchange-correlation (xc) holes. These xc holes reflect the internal functional in the framework of the vdW-DF method. We explore the internal xc hole components, showing that they share properties with thos...

Quasiclassical trajectory studies have been performed for the reaction between an H ~or D! atom incident from the gas phase and a H ~or D! atom adsorbed onto a Cu~111! surface. Results from a density functional calculation of the interaction between H and a Cu~111! surface are used to construct a detailed potential energy surface which contains all six nuclear degrees of freedom. Impacts of the...

Self-adjoint differential operators often arise from variational calculus on energy functionals. In this case, a direct discretization of the functional induces operator. Following approach, discrete equations are naturally symmetric if is self-adjoint, property that may be lost when using standard difference formulas nonuniform meshes or operator has varying coefficients. Low order finite elem...

cables have always been under consideration as a structural element because of important features such as large strength to weight ratios and long spans. their equilibrium analysis is an important issue in this regard. but this analysis involves highly nonlinear equations arising from large deformations and material nonlinearity. different methods have been under use for numerical analysis of s...

Current deep tissue microscopy techniques are mostly restricted to intensity mapping of fluorophores, which significantly limit their applications in investigating biochemical processes in vivo. We present a deep tissue multiplexed functional imaging method that probes multiple Förster resonant energy transfer (FRET) sensors in live embryos with high spatial resolution. The method simultaneousl...