Landauer–Büttiker and Thouless Conductance

In the independent electron approximation, the average (energy/charge/entropy) current flowing through a finite sample \({\mathcal{S}}\) connected to two electronic reservoirs can be computed by scattering theoretic arguments which lead to the famous Landauer–Büttiker formula. Another well known formula has been proposed by Thouless on the basis of a scaling argument. The Thouless formula relates the conductance of the sample to the width of the spectral bands of the infinite crystal obtained by periodic juxtaposition of \({\mathcal{S}}\). In this spirit, we define Landauer–Büttiker crystalline currents by extending the Landauer–Büttiker formula to a setup where the sample \({\mathcal{S}}\) is replaced by a periodic structure whose unit cell is \({\mathcal{S}}\). We argue that these crystalline currents are closely related to the Thouless currents. For example, the crystalline heat current is bounded above by the Thouless heat current, and this bound saturates iff the coupling between the reservoirs and the sample is reflectionless. Our analysis leads to a rigorous derivation of the Thouless formula from the first principles of quantum statistical mechanics.     

<Emphasis Type="Italic">C</Emphasis><Superscript>1</Superscript>-Classification of Gapped Parent Hamiltonians of Quantum Spin Chains

We consider the C ¹-classification of gapped Hamiltonians introduced in Fannes et al. (Commun Math Phys 144:443–490, 1992) and Nachtergaele (Commun Math Phys 175:565–606, 1996) as parent Hamiltonians of translation invariant finitely correlated states. Within this family, we show that the number of edge modes, which is equal at the left and right edge, is the complete invariant. The construction proves that translation invariance of the ‘bulk’ ground state does not need to be broken to establish C ¹-equivalence, namely that the spin chain does not need to be blocked.     

Distribution function estimates by Wasserstein metric and Bernstein approximation for C-1 functions

The aim of the paper is to estimate the density functions or distribution functions measured by Wasserstein metric, a typical kind of statistical distances, which is usually required in the statistical learningBased on the classical Bernstein approximation, a scheme is presented.To get the error estimates of the scheme, the problem turns to estimating the L1 norm of the Bernstein approximation for monotone C-1functions, which was rarely discussed in the classical approximation theoryFinally, we get a probability estimate by the statistical distance.     

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.     

Symplectic invariants for curves and integrable systems in similarity symplectic geometry

In this paper, similarity symplectic geometry for curves is proposed and studied. Explicit expressions of the symplectic invariants, Frenet frame and Frenet formulae for curves in similarity symplectic geometry are obtained by using the equivariant moving frame method. The relationships between the Euclidean symplectic invariants, Frenet frame, Frenet formulae and the similarity symplectic invariants, Frenet frame, Frenet formulae for curves are established. Invariant curve flows in four-dimensional similarity symplectic geometry are also studied. It is shown that certain intrinsic invariant curve flows in four-dimensional similarity symplectic geometry are related to the integrable Burgers and matrix Burgers equations.     

Barrier method in nonsmooth convex optimization without convex representation

In this article we want to demonstrate that under mild conditions the barrier method is an effective solution approach for convex optimization problems whose objective is nonsmooth and whose feasible set is described by smooth inequality constraints in which all the constraint functions need not be convex.     

Quantitative stability of full random two-stage stochastic programs with recourse

In this paper, we consider quantitative stability analysis for two-stage stochastic linear programs when recourse costs, the technology matrix, the recourse matrix and the right-hand side vector are all random. For this purpose, we first investigate continuity properties of parametric linear programs. After deriving an explicit expression for the upper bound of its feasible solutions, we establish locally Lipschitz continuity of the feasible solution sets of parametric linear programs. These results are then applied to prove continuity of the generalized objective function derived from the full random second-stage recourse problem, from which we derive new forms of quantitative stability results of the optimal value function and the optimal solution set with respect to the Fortet–Mourier probability metric. The obtained results are finally applied to establish asymptotic behavior of an empirical approximation algorithm for full random two-stage stochastic programs.     

On a convex set with nondifferentiable metric projection

A remarkable example of a nonempty closed convex set in the Euclidean plane for which the directional derivative of the metric projection mapping fails to exist was constructed by A. Shapiro. In this paper, we revisit and modify that construction to obtain a convex set with \(C^{1,1}\) boundary which possesses the same property.     

Ragnar Frisch and interior-point methods

The distinguished econometrician Ragnar Frisch (1895–1973) also played an important role in optimization theory. In fact, he was a pioneer of interior-point methods. This note reconsiders his contribution, relating it to history and modern developments.     

Random Copolymers of 1,5-Dioxepan-2-one

ABSTRACT

Copolymers of 1,5-dioxepan-2-one (DXO) and e-caprolactone (?-CL), δ-valerolactone (δ-VL) or L-lactide (LLA) have been synthesized and characterized. High molecular weight copolymers were obtained using stannous-2-ethyl hexanoate as catalyst in bulk. Reactivity ratios for the copolymerization of DXO and δ-VL were determined at 110°C as r_VL=0.5 and r_DXO=2.3. At high conversion, depolymerization of δ-VL occurred, resulting in lower molecular weight and variations in the copolymer composition.

Physical properties, such as crystallinity and melting temperature of the DXO-copolymers proved to be strongly dependent on the choice of comonomer and on the molar composition of the copolymers. DXO appears to be incorporated into the poly-?-caprolactone (PCL) crystals and to some extent into the poly-δ-valerolactone (PVL) crystals, resulting in a more gradual decrease in crystallinity with increasing amount of DXO.