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.     

高陡横坡段桩柱式桥梁双桩基础受力分析

基于高陡横坡段桩柱式桥梁双桩基础承载特性,提出了一种改进有限杆单元计算分析方法.分析了高陡横坡段桩柱式桥梁双桩基础承载机理及受力特性,建立了双桩基础计算分析模型.其次,根据前、后桩与边坡相对位置关系,给出了后桩所受剩余下滑力与前桩所受土压力的比例关系.在传统有限杆单元分析方法基础上,结合陡坡桩受力特征,导得了考虑桩土共同作用与"P-Δ"效应的单元刚度矩阵修正方法,并在此基础上编制了适用于高陡横坡段桩柱式桥梁双桩基础的有限杆单元分析MATLAB计算程序.采用室内模型试验对本文计算方法进行验证,给出了适用于陡坡段桥梁桩基的设计流程图.研究结果表明:本文理论计算值与模型试验实测结果吻合良好,表明本文计算方法正确可行,可为同类工程设计提供参考.     

疏松砂岩油藏大孔道定性识别新方法研究

疏松砂岩油藏在长期注水开发过程中,往往伴随着大孔道的出现,这严重影响了油藏水驱开发效果,制约了采出程度的进一步提高,因此,大孔道识别及有效封堵成为该类油藏急需解决的关键问题.通过研究分析,确定了影响大孔道从形成到发展的7种主要静态因素,以及标志大孔道形成的6种主要动态因素.将层次分析法及灰色关联法相结合,分别计算静态及动态因素的权重,建立了全新的大孔道定性识别模型.示踪剂监测结果验证了该方法的实用性和有效性.     

径向井排引导水力压裂裂缝扩展机理研究

为探究径向井排系统对裂缝的影响，明确水力裂缝的扩展规律，利用扩展有限元理论建立了流固耦合三维裂缝扩展模型，模拟了受径向井排引导的水力裂缝扩展过程。重点分析了3种影响因素（径向井排方位角、水平地应力差、径向井孔径）对水力裂缝的引导机理。首次提出了"引导因子"的概念，并将其作为有效评价径向井排引导效果的量化参数。研究发现，径向井方位角、水平地应力差、径向井井径会对水力裂缝的引导效果产生影响：较小的径向井方位角、水平地应力差以及较大的井径都使径向井排具有较强的引导能力和较好的引导效果，反之亦然。同时，较大井径对增加水力裂缝宽度有明显作用。最后，利用大尺寸真三轴水力压裂模拟试验证实了数值模拟结果具有一定的准确性。     

基于突变级数法的福州市某区土壤重金属污染综合评价

以福州市某区土壤为研究对象,采用突变级数法对福州市某区土壤重金属污染进行评价,依据主成分分析对评价因子进行选择,整个评价指标体系避免了人为确定权重的主观性.结果表明:福州市某区土壤重金属污染目前整体呈现一个较为良好的态势,但有部分地区处于"病态"状况.距离该区中心较近的西客站、李园天桥、远洋以及于山、东街口到靠近郊区的燎原、三角埕、鼓山等地的污染的综合隶属值呈递增的趋势,表明距离城市中心越近的土壤重金属污染越为严重.     

Setting local rank constraints by orthogonal projections for image resolution analysis: Application to the determination of a low dose pharmaceutical compound

Raman chemical imaging provides chemical and spatial information about pharmaceutical drug product. By using resolution methods on acquired spectra, the objective is to calculate pure spectra and distribution maps of image compounds. With multivariate curve resolution-alternating least squares, constraints are used to improve the performance of the resolution and to decrease the ambiguity linked to the final solution. Non negativity and spatial local rank constraints have been identified as the most powerful constraints to be used.     

有限交换p-群中加性码的计数

解决了有限交换p-群中加性码的两类计数问题,第一类计数问题是指求任意给定的有限交换p-群中任意类型码的数目,第二类计数问题是指求包含同一类型码的有限交换p-群的数目以及它们分别所含有的该类型码的数目.     

A simple three‐wave approximate Riemann solver for the Saint‐Venant‐Exner equations

Erosion and sediments transport processes have a great impact on industrial structures and on water quality. Despite its limitations, the Saint‐Venant‐Exner system is still (and for sure for some years) widely used in industrial codes to model the bedload sediment transport. In practice, its numerical resolution is mostly handled by a splitting technique that allows a weak coupling between hydraulic and morphodynamic distinct softwares but may suffer from important stability issues. In recent works, many authors proposed alternative methods based on a strong coupling that cure this problem but are not so trivial to implement in an industrial context. In this work, we then pursue 2 objectives. First, we propose a very simple scheme based on an approximate Riemann solver, respecting the strong coupling framework, and we demonstrate its stability and accuracy through a number of numerical test cases. However, second, we reinterpret our scheme as a splitting technique and we extend the purpose to propose what should be the minimal coupling that ensures the stability of the global numerical process in industrial codes, at least, when dealing with collocated finite volume method. The resulting splitting method is, up to our knowledge, the only one for which stability properties are fully demonstrated.