The vertical spectrum of H2CO revisited: (SC)2-CI and CC calculations

The vertical electronic spectrum of formaldehyde has been studied by means of (SC)²-MR-SDCI and CCLR methods. Two basis sets of atomic natural orbitals (ANOs) complemented with a one-centre series of Rydberg orbitals were used. The first was taken from the CASPT2 study by Merchán, M., and Roos, B. O., 1995, Theoret. Chim. Acta, 92, 221, and may be described as C,O[4s3pld]/H[2slp] with a lslpld Rydberg series centred in the charge centroid of the ²B₂ state of the cation. The second was a larger basis set that may be described as C,O[6s5p3d2f]/H[4s3p2d] + 3s3p3d in the same centre. The (SC)² dressing may be applied efficiently to an MR-SDCI method and comparison with the dressed CAS-SDCI is satisfactory, in spite of the remarkable reduction in the CI space dimension. The consistency of the (SC)²-MR-SDCI results was tested also against the CCLR and CASPT2 results using the same basis sets and against the CCLR results using Dunning's aug- and daug-cc-pVQZ basis sets. The ³A₁(π → π *) state is correctly placed as the second excited triplet while the highly multi-configurational nature of the ¹A₁(π → π *) state is confirmed as well as its greatly mixed valence-Rydberg nature. This state is predicted as lying under the 10 eV level, on top of the (n_y → 3d) Rydberg states that are predicted in the 8.9–9.5eV region. The 5 ¹B₂(n^y → 4s) Rydberg state and the ¹B₂(σ_y → π*) also are predicted in this region. The triplet states also were calculated with the (SC)²-MR-SDCI method. The vertical ordering of the 2 ¹A₁(n_y → 3p_y) and 2 ¹B₂(n_y → 3p_z) states is discussed, as well as that of the ¹B₁(σ → π*) and the Rydberg ¹B₁(n_y → 3d_xy) states. This work shows the highly reliable values that may be reached applying the dressing method along with a large basis set. Such a procedure is made possible using an MR-SDCI selection of spaces instead of the CAS-SDCI that was used up to now in most (SC)² dressing applications.     

Application of h-adaptive,high order finite element method to solve radial Schrödinger equation

The h-adaptive, high order finite element method is applied to solve a second order one dimension eigenvalue problem. The finite element formulation for the Lobatto basis is given, for which basis functions of arbitrary order can be constructed. The adaptive algorithm is simple, yet very efficient and straightforward to implement. The algorithm is based on the observation that the expansion coefficients of Lobatto basis functions decay rapidly. It allows evaluating the smallest eigenvalues simultaneously with the comparable accuracy for all eigenvalues. The presented algorithm is applied to solve the radial Schrödinger equation with the Coulomb and the Woods–Saxon potentials. For both potentials the convergence rate is presented. After seven adaptive iterations nine-digit accuracy was obtained.     

Semiconductor diamond heater in the Kawai multianvil apparatus: an innovation to generate the lower mantle geotherm

Semiconductor diamond is considered the best heater material to generate ultra-high temperatures in a Kawai cell. In two pioneering studies, a mixture of graphite and amorphous boron (or boron carbide, B₄C) was converted to semiconductor diamond in the diamond stability field and was confirmed to generate 2000°C and 3500°C, respectively. Following these works, we synthesized a homemade boron-doped graphite block with fine machinability. With this technical breakthrough, we developed a semiconductor diamond heater in a smaller Kawai-type cell assembly. Here, we report the procedure for making machinable boron-doped graphite, and the performance of the material as a heater in a Kawai cell at 15?GPa using tungsten carbide anvils and at ～50?GPa using sintered diamond anvils. Furthermore, we present a finite element simulation of the temperature distribution generated by a semiconductor diamond heater, which is much more homogeneous than that generated by a metal heater.     

Experimental and numerical approach on interfacial properties of W/Al bilayer films for electronic devices manufacturing

The aim of this article is to provide a systematic method for performing experimental tests and theoretical evaluations on interfacial adhesion properties of the W/Al bilayer thin films interface. Samples W/Al bilayer thin films assembly is deposited on the quartz glass by using radio frequency magnetron sputtering. Based on the analysis of the experimental indentation data, the elastic modulus and hardness of the sample are investigated. The test results show that both of the values are easily influenced by the indentation depth. At the meantime, a finite element model is built to simulate the interface mechanical properties. The analysis shows that stress is mainly centralized close to the indenter and the maximum stress occurs in the lower layer Al film, not in the upper W film. The comparison between the experiment and the simulation shows the validity of the test and the modeling of each other to a certain extent. The investigation builds a basis for future work such as the fabrication of W/Al bilayer thin films for micro/nano manufacturing.     

On error estimates in the Galerkin method for hyperbolic equations

We consider the Cauchy problem in a Hilbert space for a second-order abstract quasilinear hyperbolic equation with variable operator coefficients and nonsmooth (but Bochner integrable) free term. For this problem, we establish an a priori energy error estimate for the semidiscrete Galerkin method with an arbitrary choice of projection subspaces. Also, we establish some results on existence and uniqueness of an exact weak solution. We give an explicit error estimate for the finite element method and the Galerkin method in Mikhlin form.     

A general finite element model for numerical simulation of structure dynamics

A finite element model used to simulate the dynamics with continuum and discontinuum is presented. This new approach is conducted by constructing the general contact model. The conventional discrete element is treated as a standard finite element with one node in this new method. The one-node element has the same features as other finite elements, such as element stress and strain. Thus, a general finite element model that is consistent with the existed finite element model is set up. This new model is simple in mathematical concept and is straightforward to be combined into the existing standard finite element code. Numerical example demonstrates that this new approach is more effective to perform the dynamic process analysis in which the interactions among a large number of discrete bodies and continuum objects are included.     

Least-squares finite element formulations for one-dimensional radiative transfer

We present least-squares-based finite element formulations for the numerical solution of the radiative transfer equation in its first-order primitive variable form. The use of least-squares principles leads to a variational unconstrained minimization problem in a setting of residual minimization. In addition, the resulting linear algebraic problem will always have a symmetric positive definite coefficient matrix, allowing the use of robust and fast iterative methods for its solution. We consider space-angle coupled and decoupled formulations. In the coupled formulation, the space-angle dependency is represented by two-dimensional finite element expansions and the least-squares functional minimized in the continuous space-angle domain. In the decoupled formulation the angular domain is represented by discrete ordinates, the spatial dependence represented by one-dimensional finite element expansions, and the least-squares functional minimized continuously in space domain and at discrete locations in the angle domain. Numerical examples are presented to demonstrate the merits of the formulations in slab geometry, for absorbing, emitting, anisotropically scattering mediums, allowing for spatially varying absorption and scattering coefficients. For smooth solutions in space-angle domain, exponentially fast decay of error measures is demonstrated as the p-level of the finite element expansions is increased. The formulations represent attractive alternatives to weak form Galerkin finite element formulations, typically applied to the more complicated second-order even- and odd-parity forms of the radiative transfer equation.     

满Parry测度的有限型子集的Hausdorff维数与测度

All the full Parry measure subsets of a given subshift of finite type determined by an irreducible 0-1 matrix have the same Hausdorrf dimension and Hausdorff measure which coincide with those of the set of finite type.     

Time-Resolved Reflectance of an Optical Pulse in Adult Heads Based on the Finite Difference Time Domain (FDTD) Analysis

Time-resolved reflectance of an optical pulse in adult head models including non-scattering cerebrospinal fluid (CSF) has been analyzed by the finite difference time domain (FDTD) analysis formulated by the authors. Averaged light intensity and mean time of flight dependences on the source-detector separations calculated by the FDTD analysis are in good agreement with previous experiments, hybrid finite element method (FEM) and Monte Carlo calculations, which justify the FDTD analysis. Based on the analysis, time-resolved reflectance sensitivities to detect optical property changes in brain have been analyzed. As a result, it has been become clear that the sensitivities to detect absorption changes of brain are enhanced in time-resolved reflectance compared to the sensitivities in averaged light intensity, whereas the sensitivities to detect scattering property changes of brain are almost the same in time-resolved reflectance and in averaged light intensity. © 2005 The Optical Society of Japan