Diagrammatic Coupled Cluster Monte Carlo

We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected terms within the truncated Baker--Campbell--Hausdorff expansion of the similarity transformed Hamiltonian by construction of coupled cluster diagrams on the fly. Our new approach -- diagCCMC -- allows propagation to be performed using only the connected components of the similarity-transformed Hamiltonian, greatly reducing the memory cost associated with the stochastic solution of the coupled cluster equations. We show that for perfectly local, noninteracting systems, diagCCMC is able to represent the coupled cluster wavefunction with a memory cost that scales linearly with system size. The favorable memory cost is observed with the only assumption of fixed stochastic granularity and is valid for arbitrary levels of coupled cluster theory. Significant reduction in memory cost is also shown to smoothly appear with dissociation of a finite chain of helium atoms. This approach is also shown not to break down in the presence of strong correlation through the example of a stretched nitrogen molecule. Our novel methodology moves the theoretical basis of coupled cluster Monte Carlo closer to deterministic approaches.Comment: 31 pages, 6 figure

A Formalism for Scattering of Complex Composite Structures. 1 Applications to Branched Structures of Asymmetric Sub-Units

We present a formalism for the scattering of an arbitrary linear or acyclic branched structure build by joining mutually non-interacting arbitrary functional sub-units. The formalism consists of three equations expressing the structural scattering in terms of three equations expressing the sub-unit scattering. The structural scattering expressions allows a composite structures to be used as sub-units within the formalism itself. This allows the scattering expressions for complex hierarchical structures to be derived with great ease. The formalism is furthermore generic in the sense that the scattering due to structural connectivity is completely decoupled from internal structure of the sub-units. This allows sub-units to be replaced by more complex structures. We illustrate the physical interpretation of the formalism diagrammatically. By applying a self-consistency requirement we derive the pair distributions of an ideal flexible polymer sub-unit. We illustrate the formalism by deriving generic scattering expressions for branched structures such as stars, pom-poms, bottle-brushes, and dendrimers build out of asymmetric two-functional sub-units.Comment: Complete rewrite generalizing the formalism to arbitrary functional sub-units and including a new Feynmann like diagrammatic interpretatio

A review of information flow diagrammatic models for product-service systems

A product-service system (PSS) is a combination of products and services to create value for both customers and manufacturers. Modelling a PSS based on function orientation offers a useful way to distinguish system inputs and outputs with regards to how data are consumed and information is used, i.e. information flow. This article presents a review of diagrammatic information flow tools, which are designed to describe a system through its functions. The origin, concept and applications of these tools are investigated, followed by an analysis of information flow modelling with regards to key PSS properties. A case study of selection laser melting technology implemented as PSS will then be used to show the application of information flow modelling for PSS design. A discussion based on the usefulness of the tools in modelling the key elements of PSS and possible future research directions are also presented

Inverse spin galvanic effect in the presence of impurity spin-orbit scattering: a diagrammatic approach

Spin-charge interconversion is currently the focus of intensive experimental and theoretical research both for its intrinsic interest and for its potential exploitation in the realization of new spintronic functionalities. Spin-orbit coupling is one of the key microscopic mechanisms to couple charge currents and spin polarizations. The Rashba spin-orbit coupling in a two-dimensional electron gas has been shown to give rise to the inverse spin galvanic effect, i.e. the generation of a non-equilibrium spin polarization by a charge current. Whereas the Rashba model may be applied to the interpretation of experimental results in many cases, in general in a given real physical system spin-orbit coupling also occurs due other mechanisms such as Dresselhaus bulk inversion asymmetry and scattering from impurities. In this work we consider the inverse spin galvanic effect in the presence of Rashba, Dresselhaus and impurity spin-orbit scattering. We find that the size and form of the inverse spin galvanic effect is greatly modified by the presence of the various sources of spin-orbit coupling. Indeed, spin-orbit coupling affects the spin relaxation time by adding the Elliott-Yafet mechanism to the Dyakonov-Perel and, furthermore, it changes the non-equilibrium value of the current-induced spin polarization by introducing a new spin generation torque. We use a diagrammatic Kubo formula approach to evaluate the spin polarization-charge current response function. We finally comment about the relevance of our results for the interpretation of experimental results.Comment: 14 pages, 1 figure, invited paper for a special issue of Condensed Matter (MDPI) on "Control and Enhancement of Quantum Coherence in Nanostructured Materials

Active templates: Manipulating pointers with pictures

Active templates are a semi-automatic visual mechanism for generating algorithms for manipulating pointer-based data structures. The programmer creates a picture showing the affected part of a data structure before and after a general-case manipulation. Code for the operation is compiled directly from the picture, which also provides the development environment with enough information to generate, automatically, a series of templates for other similar pictures, each describing a different configuration which the data structure may possess. The programmer completes the algorithm by creating matching after-pictures for each of these cases. At every stage, most of the picture-generation is automatic. Much of the tedious detail of conventional pointer-based data-structure manipulation, such as maintenance of current pointers, is unnecessary in a system based on active templates