Applications of density functional theory methods in millimeter‐wave spectroscopy

Density functional theory (DFT), using the most common functionals, and ab initio quantum chemistry methods are used to calculate the rotational constants and dipole moments of the astrophysically important molecules HCN, CH₃CN, CH₃CNH⁺, HCCCN, and HCCNC. As far as millimeter‐wave spectroscopy is of interest the DFT methods performed well with most functionals, giving results within ±1% of experiments for rotational constants and ±3% for dipole moments. Analyzing the results obtained with all theoretical models, it may be concluded that the Becke's three‐parameter exchange functional and the gradient‐corrected functional of Lee, Yang, and Paar (B3LYP) and Becke's three‐parameter functional with Perdew–Wang correlational functional [B3PW91/6‐31G(d, p)] give the best performances. A detailed analysis of the electron correlation effects shows that HCCCN is more stable than is HCCNC, by 1.16 eV, with important contribution arising from triple excitations. This result is also compared with those obtained with DFT methods. Despite occasional difficulties, DFT with the currently available functionals are of great utility in quickly assessing spectroscopic parameters of astrophysical interest. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003     

A fictitious domain approach to the numerical solution of PDEs in stochastic domains

We present an efficient method for the numerical realization of elliptic PDEs in domains depending on random variables. Domains are bounded, and have finite fluctuations. The key feature is the combination of a fictitious domain approach and a polynomial chaos expansion. The PDE is solved in a larger, fixed domain (the fictitious domain), with the original boundary condition enforced via a Lagrange multiplier acting on a random manifold inside the new domain. A (generalized) Wiener expansion is invoked to convert such a stochastic problem into a deterministic one, depending on an extra set of real variables (the stochastic variables). Discretization is accomplished by standard mixed finite elements in the physical variables and a Galerkin projection method with numerical integration (which coincides with a collocation scheme) in the stochastic variables. A stability and convergence analysis of the method, as well as numerical results, are provided. The convergence is “spectral” in the polynomial chaos order, in any subdomain which does not contain the random boundaries.     

Prime Fano threefolds and integrable systems

For a general K3 surface S of genus g, with 2 ≤ g ≤ 10, we prove that the intermediate Jacobians of the family of prime Fano threefolds of genus g containing S as a hyperplane section, form generically an algebraic completely integrable Hamiltonian system. The first author is partially supported by grant MI1503/2005 of the Bulgarian Foundation for Scientific Research.     

Asymptotic and boundary integral formulae for the computational reconstruction of small conductivity imperfections

In this paper we investigate the electrostatic problem of determining conductivity profiles from the knowledge of boundary currents and voltages. We obtain an improved estimate for the voltage potential of a two-dimensional conductor having finitely many circular inclusions and piecewise constant conductivity profile. We derive an asymptotic expansion for the voltage potential in terms of the reference voltage potential and the location, size, and conductivity of the inhomogeneities. This representation is used to formulate the nonlinear least squares problem for estimating the location and size of the inhomogeneities. Required boundary data for the voltage potential are generated numerically by solving a system of integral equations. Computational experiments are presented to demonstrate the effectiveness of our identification procedure.     

Parameterization of all solutions of the three chains completion problem

The family of all solutions of the three chains completion problem with a prescribed tolerance is described explicitly. It is shown that this family can be parameterized by a natural set of contractive upper triangular operators. As an application all solutions to a suboptimal nonstationary Nehari problem are described.     

Metric marginal problems for set-valued or non-measurable variables

Summary In a separable metric space, if two Borel probability measures (laws) are nearby in a suitable metric, then there exist random variables with those laws which are nearby in probability. Specifically, by a well-known theorem of Strassen, the Prohorov distance between two laws is the infimum of Ky Fan distances of random variables with those laws. The present paper considers possible extensions of Strassen's theorem to two random elements one of which may be (compact) set-valued and/or non-measurable. There are positive results in finite-dimensional spaces, but with factors depending on the dimension. Examples show that such factors cannot entirely be avoided, so that the extension of Strassen's theorem to the present situation fails in infinite dimensions.This research was partially supported by a Guggenheim Fellowship, by National Science Foundation grant DMS 8505550 at MSRI-Berkeley, and other NSF grants     

Asymptotic Distribution of Nodes for Near-Optimal Polynomial Interpolation on Certain Curves in R 2

Let E\subset \Bbb R ^s be compact and let d _n ^E denote the dimension of the space of polynomials of degree at most n in s variables restricted to E . We introduce the notion of an asymptotic interpolation measure (AIM). Such a measure, if it exists , describes the asymptotic behavior of any scheme τ _n ={ \bf x _k,n } _k=1 ^dnE , n=1,2,\ldots , of nodes for multivariate polynomial interpolation for which the norms of the corresponding interpolation operators do not grow geometrically large with n . We demonstrate the existence of AIMs for the finite union of compact subsets of certain algebraic curves in R ² . It turns out that the theory of logarithmic potentials with external fields plays a useful role in the investigation. Furthermore, for the sets mentioned above, we give a computationally simple construction for ``good' interpolation schemes. November 9, 2000. Date revised: August 4, 2001. Date accepted: September 14, 2001.     

Formation of uniform GaAs multi-atomic steps with 20–30 nm periodicity and related structures on vicinal (111)B planes by MBE

We studied morphology of GaAs surfaces and the transport properties of two-dimensional electron gas (2DEG) on vicinal (111)B planes. Multi-atomic steps (MASs) are found on the vicinal (111)B facet grown by molecular beam epitaxy, which will affect electron transport on the facet. We also studied how the morphology of GaAs epilayers on vicinal (111)B substrates depends on growth conditions, especially on the As₄ flux. The uniformity of MASs on the substrates have been improved and smooth surfaces were obtained when the GaAs was grown with high As₄ flux, providing step periodicity of 20 nm. The channel resistance of the 2DEG perpendicular to the MASs is reduced drastically with this smooth morphology. These findings are valuable not only for fabricating quantum devices on the (111)B facets but also those on the vicinal (111)B substrates.     

深紫外无机非线性光学晶体硼铍酸锶及其分子工程学探索方法

阐述了紫外无机非线性光学晶体分子工程学探索方法的基本特点，具体分析深紫外无机非线性光学晶体硼铍酸锶（ＳＢＢＯ）以氟硼铍酸钾（ＫＢＢＦ）为主要参考晶体的分子设计方法，随后根据晶体结构研究、单晶培养、和非线性光学性能测定等实验结果讨论ＳＢＢＯ作为新型深紫外无机晶体的主要优点，即它既具有更短的紫外吸收边（接近１５５ｎｍ）和较大的非线性光学系数（ｄ２２（ＳＢＢＯ）＝０６×ｄ２２（ＢＢＯ）＝１３８ｐｍ／Ｖ），同时晶体无明显层状习性，并肯有良好的化学稳定性和机械性能     

On a generalized $L_2$ projection and some related stability estimates in Sobolev spaces

Summary. In this paper we investigate a stability estimate needed in hybrid finite and boundary element methods, especially in hybrid coupled domain decomposition methods including mortar finite elements. This stability estimate is equivalent to the stability of a generalized projection in certain Sobolev spaces. Using piecewise linear trial spaces and appropriate piecewise constant test spaces, the stability of the generalized projection is proved assuming some mesh conditions locally. Received April 11, 2000 / Revised version received February 15, 2001 / Published online July 25, 2001