On the symmetry of three identical interacting particles in a one-dimensional box

We study a quantum-mechanical system of three particles in a one-dimensional box with two-particle harmonic interactions. The symmetry of the system is described by the point group D_3d$D_{3d}$. Group theory greatly facilitates the application of perturbation theory and the Rayleigh–Ritz variational method. A great advantage is that every irreducible representation can be treated separately. Group theory enables us to predict the connection between the states for the small box length and large box length regimes of the system. We discuss the crossings and avoided crossings of the energy levels as well as other interesting features of the spectrum of the system.     

Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilities

Static and dynamic average polarisabilities and polarisability anisotropies of seven linear non-polar and polar molecules are calculated within the CCS, CC2, and CC3 approximations using a range of medium-sized basis sets: the polarised LPol-n (n = ds, dl, fs, fl), the aug-pc-n (n = 1, 2), the def2-SVPD, and -TZVPD basis sets. Reference values are obtained using a hierarchy of Dunning's (d-)aug-cc-pVXZ (X = D, T, Q, 5) basis sets. The results are discussed together with the available CCSD values in terms of basis set and correlation method errors, and their ratio. Detailed analysis shows that already the def2-SVPD basis set can be used in CCS polarisability calculations. When affordable, the slightly larger aug-pc-1 basis set is recommended, as it leads to significant reduction of basis set error. The def2-TZVPD, LPol-ds, and aug-pc-2 basis sets are optimal choice within the CC2 approximation, with the latter allowing to approach the CC2 basis set limit. The LPol-ds, -dl, and def2-TZVPD sets outperform the aug-cc-pVTZ set in average polarisability CCSD calculations, with the def2-TZVPD being competitive to other reduced-size sets also in determination of polarisability anisotropy. The aug-pc-2 basis is a particularly attractive choice for CCSD, giving the accuracy of aug-cc-pVQZ at a significantly reduced computational cost. The polarisability anisotropy is shown to be more computationally demanding than the average polarisability, in particular with respect to the accuracy of the correlation method and an accurate evaluation of this property requires at least the CCSD model.     

A Minty variational principle for set optimization

Extremal problems are studied involving an objective function with values in (order) complete lattices of sets generated by so-called set relations. Contrary to the popular paradigm in vector optimization, the solution concept for such problems, introduced by F. Heyde and A. Löhne, comprises the attainment of the infimum as well as a minimality property. The main result is a Minty type variational inequality for set optimization problems which provides a sufficient optimality condition under lower semicontinuity assumptions and a necessary condition under appropriate generalized convexity assumptions. The variational inequality is based on a new Dini directional derivative for set-valued functions which is defined in terms of a “lattice difference quotient.” A residual operation in a lattice of sets replaces the inverse addition in linear spaces. Relationships to families of scalar problems are pointed out and used for proofs. The appearance of improper scalarizations poses a major difficulty which is dealt with by extending known scalar results such as Diewert's theorem to improper functions.     

Dirac reduction for nonholonomic mechanical systems and semidirect products

This paper develops the theory of Dirac reduction by symmetry for nonholonomic systems on Lie groups with broken symmetry. The reduction is carried out for the Dirac structures, as well as for the associated Lagrange–Dirac and Hamilton–Dirac dynamical systems. This reduction procedure is accompanied by reduction of the associated variational structures on both Lagrangian and Hamiltonian sides. The reduced dynamical systems obtained are called the implicit Euler–Poincaré–Suslov equations with advected parameters and the implicit Lie–Poisson–Suslov equations with advected parameters. The theory is illustrated with the help of finite and infinite dimensional examples. It is shown that equations of motion for second order Rivlin–Ericksen fluids can be formulated as an infinite dimensional nonholonomic system in the framework of the present paper.     

Ugi three-component coupling reaction for the synthesis of 2-(6-oxo-11-phenyl-7,8-dihydrobenzo[b]pyrrolo[1,2-d][1,4]diazocin-5(6H)-yl)-2-phenylacetamide derivatives

A three-component, four center Ugi reaction of 3-(1-(2-aminophenyl)-5-phenyl-1H-pyrrol-2-yl)propanoic acid with aromatic aldehyde and t-butyl isocyanide has been achieved to produce a novel class of N-tert-butyl-2-(6-oxo-11-phenyl-7,8-dihydrobenzo[b]pyrrolo[1,2-d][1,4]diazacine-5(6H)-yl)-2-phenylacetamides in moderate to good yields.     

Variational Solution of Stochastic Schrödinger Equations With Power-Type Nonlinearity

We investigate a Schrödinger problem with multiplicative Gaussian noise term and power-type nonlinearity on a bounded one-dimensional domain. In order to prove the existence and uniqueness of the variational solution, a further process will be introduced which allows to transform the stochastic nonlinear Schrödinger problem into a pathwise one. Galerkin approximations and compact embedding results are used.     

解变分不等式的一种二次投影算法

该文研究一种新的解变分不等式的二次投影算法.通过构造一类新的严格分离当前迭代和变分不等式解集的超平面,进而建立了解决伪单调变分不等式投影算法的一种新的框架.通过改进已有结果的证明方法,证明了该算法生成的无穷序列是全局收敛的,并且在局部误差和Lipschitz条件下给出了收敛率分析.     

带有凹凸非线性项的Klein-Gordon-Maxwell系统解的存在性和多重性

研究一类Klein-Gordon-Maxwell系统解的存在性和多重性.当非线性项是凹凸非线性项时,利用变分方法获得了系统解的存在性和多重性结果,并完善了此系统解的存在性的已有结果.     

Asymptotic analysis of microscopic impenetrability constraints for atomistic systems

We analyze systems of atomistic interactions on a triangular lattice allowing for fracture under a geometric condition on the triangles corresponding to a microscopic impenetrability constraint. Such systems can be thought as a computational simulation of materials undergoing brittle fracture. We show that in the small-deformation regime such approximation can be validated analytically in the framework of variational models of fracture. Conversely, in a finite-deformation regime various pathologies show that the continuum approximation of such a system differs from the usual variational representations of fracture and either needs new types of formulations on the continuum, or a proper interpretation of the atomistic constraints limiting their range and adapting them to a dynamical framework.     

Variational Analysis of Toda Systems

The author surveys some recent progress on the Toda system on a two-dimensional surface Σ,arising in models from self-dual non-abelian Chern-Simons vortices,as well as in differential geometry.In particular,its variational structure is analysed,and the role of the topological join of the barycentric sets of Σ is shown.