The coupled-cluster formalism – a mathematical perspective

ABSTRACT

The Coupled-Cluster (CC) theory is one of the most successful high precision methods used to solve the stationary Schrödinger equation. In this article, we address the mathematical foundation of this theory with focus on the advances made in the past decade. Rather than solely relying on spectral gap assumptions (non-degeneracy of the ground state), we highlight the importance of coercivity assumptions – Gårding type inequalities – for the local uniqueness of the CC solution. Based on local strong monotonicity, different sufficient conditions for a local unique solution are suggested. One of the criteria assumes the relative smallness of the total cluster amplitudes (after possibly removing the single amplitudes) compared to the Gårding constants. In the extended CC theory the Lagrange multipliers are wave function parameters and, by means of the bivariational principle, we here derive a connection between the exact cluster amplitudes and the Lagrange multipliers. This relation might prove useful when determining the quality of a CC solution. Furthermore, the use of an Aubin–Nitsche duality type method in different CC approaches is discussed and contrasted with the bivariational principle.     

Properties of bounded stochastic processes employed in biophysics

Abstract

Realistic stochastic modeling is increasingly requiring the use of bounded noises. In this work, properties and relationships of commonly employed bounded stochastic processes are investigated within a solid mathematical ground. Four families are object of investigation: the Sine-Wiener (SW), the Doering–Cai–Lin (DCL), the Tsallis–Stariolo–Borland (TSB), and the Kessler–Sørensen (KS) families. We address mathematical questions on existence and uniqueness of the processes defined through Stochastic Differential Equations, which often conceal non-obvious behavior, and we explore the behavior of the solutions near the boundaries of the state space. The expression of the time-dependent probability density of the Sine-Wiener noise is provided in closed form, and a close connection with the Doering–Cai–Lin noise is shown. Further relationships among the different families are explored, pathwise and in distribution. Finally, we illustrate an analogy between the Kessler–Sørensen family and Bessel processes, which allows to relate the respective local times at the boundaries.     

Cycloparaphenylene (CPP) series are molecular models for graphene armchair edges: trends in their aromaticity and cyclic conjugation are evaluated

Cycloparaphenylene ([r]CPP) and cyclacene ([r]CA) series are models for short carbon nanotubes. It is shown that armchair edges in model cycloparaphenylenes possess greater aromaticity and cyclic conjugation than do zigzag edges in model cyclacenes. According to Aihara’s bond resonance energy (BRE) and Bosanac and Gutman energy effect (ef) measurements, cycloparaphenylenes are twice as aromatic as cyclacenes. The general solution of all eigenvalues of all members of the cycloparaphenylene series is given. The origin of the recurrence of some eigenvalues are determined.     

Kthe-Bochner空间的凸性(英文)

本文利用Kothe函数空间的性质以及Kothe函数空间与Kothe-Bochner空间的关系,讨论了Kothe-Bochner空间E(X)的凸性,主要结果如下: (a)给出E(X)的端点的充分条件,得到了E(X)严格凸的判据,相应地推广了Lp(μ,X) 以及Lφ(X)的结果; (b)讨论了E(X)的弱局部一致凸和局部完全k-凸; (c)刻画了E(X)的强凸,给出了F(X)强凸的充要条件．     

若干图类的邻强边染色

研究了若干图类的邻强边染色 .利用在图中添加辅助点和边的方法 ,构造性的证明了对于完全图 Kn和路 Lm 的笛卡尔积图 Kn× Lm,有χ′as(Kn× Lm) =△ (Kn× Lm) +1 ,其中△ (Kn× Lm)和χ′as(Kn× Lm)分别表示图 Kn× Lm的最大度和邻强边色数 .同理验证了 n阶完全图 Kn的广义图 K(n,m)满足邻强边染色猜想 .     

极性晶体中强耦合表面磁极化子特性

研究极性晶体中表面磁极化子的特性。采用Huybrechts线性组合算符和幺正变换方法,导出了晶体中强耦合表面磁极化子处于基态的振动频率和有效哈密顿量,讨论了坐标z的两种极限情况,对RbCl晶体进行了数值计算。结果表明:振动频率和平行有效哈密顿量随磁场的增加而增大。     

K(o)the-Bochner空间的凸性

本文利用K(o)the函数空间的性质以及K(o)the函数空间与K(o)the-Bochner空间的关系,讨论了K(o)the-Bochner空间E(X)的凸性,主要结果如下:(a)给出E(X)的端点的充分条件,得到了E(X)严格凸的判据,相应地推广了Lp(μ,X)以及LΦ(X)的结果;(b)讨论了E(X)的弱局部一致凸和局部完全k-凸;(c)刻画了E(X)的强凸,给出了E(X)强凸的充要条件.     

High-temperature expansions to fifteenth order

High-temperature series expansions of the susceptibility and second moment to 15th order are calculated for zero external field on the linear chain (LC), plane square (PSQ), simple cubic (SC), and body-centered cubic (BCC) lattices. Checks for specific models against pertinent work in the literature are detailed.     

Feedback controlled periodic states for different kinds of photorefractive nonlinear response

We investigate analytically and numerically the influence of the type of the photorefractive nonlinear response on the periodic states (attractors) which occur during feedback controlled 2W-coupling and correspond to almost 100% diffraction efficiency of the dynamic index grating. In addition to the case of the local response typical, for example, for LiNbO₃ crystals we consider the cases of nonlocal (diffusive) response (BaTiO₃, SBN) and resonant response (DC-biased BSO, BTO, and BGO crystals). It is shown that the conditions for the transition to the periodic states and their apparent characteristics are strongly different for the two limiting cases above. Received 16 July 2002 / Received in final form 29 October 2002 Published online 4 March 2003