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

Multireference Stochastic Coupled Cluster.

We describe a modification of the stochastic coupled cluster algorithm that allows the use of multiple reference determinants. By considering the secondary references as excitations of the primary reference and using them to change the acceptance criteria for selection and spawning, we obtain a simple form of stochastic multireference coupled cluster which preserves the appealing aspects of the single reference approach. The method is able to successfully describe strongly correlated molecular systems using few references and low cluster truncation levels, showing promise as a tool to tackle strong correlation in more general systems. Moreover, it allows simple and comprehensive control of the included references and excitorsthereof, and this flexibility can be taken advantage of to gain insight into some of the inner workings of established electronic structure methods

Security Challenges as Threats to National Unity in Nigeria: Causes, Prevention and Treatment

Every country on earth is faced with the problem of security challenges in her process of national development; it is not peculiar to Nigeria. But the security challenges confronting Nigeria is capable of disintegrating the Country and even metamorphose to civil war. The experiences of Nigerians during her civil war from 1966 to 1970 called for caution and academic intervention in other not to cause disaffection, disunity and human suffering. This paper seeks to probe into the etiology of security challenges in Nigeria, draw a nexus between security challenges and national unity and seek for prevention of these causes of security challenges in Nigeria. This paper is aimed at enhancing national unity, good governance and sensitizing Nigeria as a regional power. Key words: Security Challenges and National Unit

Multireference Stochastic Coupled Cluster.

We describe a modification of the stochastic coupled cluster algorithm that allows the use of multiple reference determinants. By considering the secondary references as excitations of the primary reference and using them to change the acceptance criteria for selection and spawning, we obtain a simple form of stochastic multireference coupled cluster which preserves the appealing aspects of the single-reference approach. The method is able to successfully describe strongly correlated molecular systems using few references and low cluster truncation levels, showing promise as a tool to tackle strong correlation in more general systems. Moreover, it allows simple and comprehensive control of the included references and excitors thereof, and this flexibility can be taken advantage of to gain insight into some of the inner workings of established electronic structure methods

Vesicles carry most exocyst subunits to exocytic sites marked by the remaining two subunits, Sec3p and Exo70p

Exocytosis in the budding yeast Saccharomyces cerevisiae occurs at discrete domains of the plasma membrane. The protein complex that tethers incoming vesicles to sites of secretion is known as the exocyst. We have used photobleaching recovery experiments to characterize the dynamic behavior of the eight subunits that make up the exocyst. One subset (Sec5p, Sec6p, Sec8p, Sec10p, Sec15p, and Exo84p) exhibits mobility similar to that of the vesicle-bound Rab family protein Sec4p, whereas Sec3p and Exo70p exhibit substantially more stability. Disruption of actin assembly abolishes the ability of the first subset of subunits to recover after photobleaching, whereas Sec3p and Exo70p are resistant. Immunogold electron microscopy and epifluorescence video microscopy indicate that all exocyst subunits, except for Sec3p, are associated with secretory vesicles as they arrive at exocytic sites. Assembly of the exocyst occurs when the first subset of subunits, delivered on vesicles, joins Sec3p and Exo70p on the plasma membrane. Exocyst assembly serves to both target and tether vesicles to sites of exocytosis

Preconditioning and perturbative estimators in full configuration interaction quantum Monte Carlo

We propose the use of preconditioning in FCIQMC which, in combination with perturbative estimators, greatly increases the efficiency of the algorithm. The use of preconditioning allows a time step close to unity to be used (without time-step errors), provided that multiple spawning attempts are made per walker. We show that this approach substantially reduces statistical noise on perturbative corrections to initiator error, which improve the accuracy of FCIQMC but which can suffer from significant noise in the original scheme. Therefore, the use of preconditioning and perturbatively-corrected estimators in combination leads to a significantly more efficient algorithm. In addition, a simpler approach to sampling variational and perturbative estimators in FCIQMC is presented, which also allows the variance of the energy to be calculated. These developments are investigated and applied to benzene (30e,108o), an example where accurate treatment is not possible with the original method.Comment: 15 pages, 7 figure

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.Sims Fun

Hybrid Mobile Communication Networks for Planetary Exploration

A paper discusses the continuing work of the Mobile Exploration System Project, which has been performing studies toward the design of hybrid communication networks for future exploratory missions to remote planets. A typical network could include stationary radio transceivers on a remote planet, mobile radio transceivers carried by humans and robots on the planet, terrestrial units connected via the Internet to an interplanetary communication system, and radio relay transceivers aboard spacecraft in orbit about the planet. Prior studies have included tests on prototypes of these networks deployed in Arctic and desert regions chosen to approximate environmental conditions on Mars. Starting from the findings of the prior studies, the paper discusses methods of analysis, design, and testing of the hybrid communication networks. It identifies key radio-frequency (RF) and network engineering issues. Notable among these issues is the study of wireless LAN throughput loss due to repeater use, RF signal strength, and network latency variations. Another major issue is that of using RF-link analysis to ensure adequate link margin in the face of statistical variations in signal strengths

Software Architecture of Sensor Data Distribution In Planetary Exploration

Data from mobile and stationary sensors will be vital in planetary surface exploration. The distribution and collection of sensor data in an ad-hoc wireless network presents a challenge. Irregular terrain, mobile nodes, new associations with access points and repeaters with stronger signals as the network reconfigures to adapt to new conditions, signal fade and hardware failures can cause: a) Data errors; b) Out of sequence packets; c) Duplicate packets; and d) Drop out periods (when node is not connected). To mitigate the effects of these impairments, a robust and reliable software architecture must be implemented. This architecture must also be tolerant of communications outages. This paper describes such a robust and reliable software infrastructure that meets the challenges of a distributed ad hoc network in a difficult environment and presents the results of actual field experiments testing the principles and actual code developed