Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields

Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.     

Elliptic and parabolic problems in unbounded domains

We consider elliptic and parabolic problems in unbounded domains. We give general existence and regularity results in Besov spaces and semi‐explicit representation formulas via operator‐valued fundamental solutions which turn out to be a powerful tool to derive a series of qualitative results about the solutions. We give a sample of possible applications including asymptotic behavior in the large, singular perturbations, exact boundary conditions on artificial boundaries and validity of maximum principles. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

ASYMPTOTIC BEHAVIOR OF SOLUTIONS OF NONLINEAR DELAY DIFFERENTIAL EQUATIONS

Sufficient conditions are established for the asymptotic behavior of solutionsof nonlinear delay differential equations x′(t)+sum from i=1 to m(pi(t)x(t-т_i))=F(t,x_t),t≥0where 0<т_1<т_2<…<т_m≤r,pi∈C([0,∞)),i=1,2,…,m,F∈C([0,∞)×C_0,R).C_0=C([-r,0],R)equipped with the sup norm ||·|| forsome r>0. A new result is established, some known results are improved.     

Critical Behavior of Two Interacting Linear Polymer Chains in a Good Solvent

A model of two interacting (chemically different) linear polymer chains is solved exactly using the real-space renormalization group transformation on a family of Sierpinski gasket type fractals and on a truncated 4-simplex lattice. The members of the family of the Sierpinski gasket-type fractals are characterized by an integer scale factorb which runs from 2 to ∞. The Hausdorff dimensiond _F of these fractals tends to 2 from below asb → ∞. We calculate the contact exponenty for the transition from the State of segregation to a State in which the two chains are entangled forb = 2-5. Using arguments based on the finite-size scaling theory, we show that forb→∞, y = 2 - v(b) d _F, wherev is the end-toend distance exponent of a chain. For a truncated 4-simplex lattice it is shown that the system of two chains either remains in a State in which these chains are intermingled in such a way that they cannot be told apart, in the sense that the chemical difference between the polymer chains completely drop out of the thermodynamics of the system, or in a State in which they are either zipped or entangled. We show the region of existence of these different phases separated by tricritical lines. The value of the contact exponenty is calculated at the tricritical points.     

The multiple-scale wave equation

An analytic and numerical study of the behavior of the linear nonhomogeneous wave equation of the form ε²u_tt = Δu + tf with high wave speed (ε 1) is carried out. This study was initially motivated by meteorological observations which have indicated the presence of large spatial scale gravity waves in the neighborhood of a number of summer and winter storms, mainly from visible images of ripples in clouds in satellite photos. There is a question as to whether the presence of these waves is caused by the nearby storms. Since the linear wave equation is an approximation to the full system describing pressure waves in the atmosphere, yet is considerably more tractable, we have chosen to analyze the behavior of the linear nonhomogeneous wave equation with high wave speed. The analysis is shown to be valid in one, two, and three space dimensions. Partly because of the high wave speed, the solution is known to consist of behavior which changes on two different time scales, one rapid and one slow. Additionally, because of the presence of the nonhomogeneous forcing term tf, we show that there is a component of the solution which will vary only on a very large spatial scale. Since even the linearized wave equation can give rise to persistent large spatial scale waves under the right conditions, the implication is that certain storms could be responsible for the generation of large-scale waves. Numerical simulations in one and two dimensions confirm analytic results.     

The spin-S Blume-Capel RG flow diagram

Using the finite-size scaling renormalization group, we obtain the two-dimensional flow diagram of the Blume-Capel model forS=1 andS=3/2. In the first case our results are similar to those of mean-field theory, which predicts the existence of first- and second-order transitions with a tricritical point. In the second case, however, our results are different. While we obtain in theS=1 case a phase diagram presenting a multicritical point, the mean-field approach predicts only a second-order transition and a critical endpoint.     

The universal nilpotent group compactification of a semigroup

The purpose of this paper is to introduce an algebra of functions on a semitopological semigroup and to study these functions from the point of view of universal semigroup compactification. We show that the corresponding semigroup compactification of this algebra is universal with respect to the property of being a nilpotent group.

     

X分形晶格上Gauss模型的临界性质

采用实空间重整化群变换的方法,研究了2维和d(d>2)维X分形晶格上Gauss模型的临界性质.结果表明:这种晶格与其他分形晶格一样,在临界点处,其最近邻相互作用参量也可以表示为K=bqiqi(qi是格点i的配位数,bqi是格点i上自旋取值的Gauss分布常数)的形式;其关联长度临界指数v与空间维数d(或分形维数df)有关.这与Ising模型的结果存在很大的差异. 关键词： X分形晶格 重整化群 Gauss模型 临界性质     

Fluid and diffusion limits for transient sojourn times of processor sharing queues with time varying rates

We provide an approximate analysis of the transient sojourn time for a processor sharing queue with time varying arrival and service rates, where the load can vary over time, including periods of overload. Using the same asymptotic technique as uniform acceleration as demonstrated in [12] and [13], we obtain fluid and diffusion limits for the sojourn time of the M_t/M_t/1 processor-sharing queue. Our analysis is enabled by the introduction of a “virtual customer” which differs from the notion of a “tagged customer” in that the former has no effect on the processing time of the other customers in the system. Our analysis generalizes to non-exponential service and interarrival times, when the fluid and diffusion limits for the queueing process are known.