Orbital-Free Density Functional Theory: Kinetic Potentials and Ab-Initio Local Pseudopotentials

In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to calculate this directly from the electron density by approximating the universal but unknown kinetic energy density functional. However simple local approximations are inaccurate and it has proved very difficult to devise generally accurate nonlocal approximations. We focus instead on the kinetic potential, the functional derivative of the kinetic energy DF, which appears in the Euler equation for the electron density. We argue that the kinetic potential is more local and more amenable to simple physically motivated approximations in many relevant cases, and describe two pathways by which the value of the kinetic energy can be efficiently calculated. We propose two nonlocal orbital free kinetic potentials that reduce to known exact forms for both slowly varying and rapidly varying perturbations and also reproduce exact results for the linear response of the density of the homogeneous system to small perturbations. A simple and systematic approach for generating accurate and weak ab-initio local pseudopotentials which produce a smooth slowly varying valence component of the electron density is proposed for use in orbital free DF calculations of molecules and solids. The use of these local pseudopotentials further minimizes the possible errors from the kinetic potentials. Our theory yields results for the total energies and ionization energies of atoms, and for the shell structure in the atomic radial density profiles that are in very good agreement with calculations using the full Kohn-Sham theory.Comment: To be published in Phys. Rev.

Mice lacking C1q or C3 show accelerated rejection of minor H disparate skin grafts and resistance to induction of tolerance

Complement activation is known to have deleterious effects on organ transplantation. On the other hand, the complement system is also known to have an important role in regulating immune responses. The balance between these two opposing effects is critical in the context of transplantation. Here, we report that female mice deficient in C1q (C1qa(−/−)) or C3 (C3(−/−)) reject male syngeneic grafts (HY incompatible) at an accelerated rate compared with WT mice. Intranasal HY peptide administration, which induces tolerance to syngeneic male grafts in WT mice, fails to induce tolerance in C1qa(−/−) or C3(−/−) mice. The rejection of the male grafts correlated with the presence of HY D(b)Uty-specific CD8(+) T cells. Consistent with this, peptide-treated C1qa(−/−) and C3(−/−) female mice rejecting male grafts exhibited more antigen-specific CD8(+)IFN-γ(+) and CD8(+)IL-10(+) cells compared with WT females. This suggests that accumulation of IFN-γ- and IL-10-producing T cells may play a key role in mediating the ongoing inflammatory process and graft rejection. Interestingly, within the tolerized male skin grafts of peptide-treated WT mice, IFN-γ, C1q and C3 mRNA levels were higher compared to control female grafts. These results suggest that C1q and C3 facilitate the induction of intranasal tolerance

Insights into ALS pathomechanisms:from flies to humans

Amyotrophic Lateral Sclerosis (ALS) is a devastating neurodegenerative disease causing the death of motor neurons with consequent muscle atrophy and paralysis. Several neurodegenerative diseases have been modeled in Drosophila and genetic studies on this model organism led to the elucidation of crucial aspects of disease mechanisms. ALS, however, has lagged somewhat behind possibly because of the lack of a suitable genetic model. We were the first to develop a fly model for ALS and over the last few years, we have implemented and used this model for a large scale, unbiased modifier screen. We also report an extensive bioinformatic analysis of the genetic modifiers and we show that most of them are associated in a network of interacting genes controlling known as well as novel cellular processes involved in ALS pathogenesis. A similar analysis for the human homologues of the Drosophila modifiers and the validation of a subset of them in human tissues confirm and expand the significance of the data for the human disease. Finally, we analyze a possible application of the model in the process of therapeutic discovery in ALS and we discuss the importance of novel “non-obvious” models for the disease

DR-Cache: Distributed Resilient Caching with Latency Guarantees

The dominant application in today’s Internet is content streaming, which is increasingly relying on caches to meet the stringent conditions on the latency between content servers and end-users. These systems routinely face the challenges of limited bandwidth capacities and network server failures, which degrade caching performance. In this paper, we study the problem of optimally allocating content over a resilient caching network, in which each cache may fail under some situations. Given content request rates and multiple routing paths, we formulate an optimization problem to maximize the expected caching gain, i.e., the reduction of latency due to intermediate caching. The offline version of this problem is NP-hard. We first propose a centralized, offline algorithm and show that a solution with (1-1/e) approximation ratio to the optimal can be constructed. We then propose a distributed ascent algorithm based on the concave relaxation of the expected gain. Informed by the results of our analysis, we finally propose a distributed resilient caching algorithm (DR-Cache) that is simple and adaptive to network failures. We show numerically that DR-Cache significantly outperforms other candidate algorithms under synthetic requests, as well as real world traces over a class of network topologies

Closing the gap: Pre-service teachers' perceptions of an ICT based, student centred learning curriculum

As technology continues to influence many aspects of our social and work lives, it is important that school experiences equip students the skills and knowledge that will enable them to develop into effective independent, creative, and lifelong learners to cope with the influx of changes. Given that teachers play a key role in the effective use of technology in education, there is a need to ensure that teacher education programs prepare teachers for the effective integration of ICT in the classrooms. We believe that there is a need to adopt a student-centered learning framework to design our ICT based Student-Centred Learning (SCL) curriculum for all pre-service teachers. In this paper, we presents parts of the findings from a curriculum review which evaluated 483 pre-service teachers' overall satisfaction level towards an ICT based SCL course. We also provide some recommendations to the ICT curriculum based on the results found. © 2007 Chwee Beng Lee, Timothy Teo, Ching Sing Chai, Doris Choy, Ashley Tan and Jimmy Seah

Influence of age, reproductive cycling status, and menstruation on the vaginal microbiome in baboons (Papio anubis)

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/111197/1/ajp22378.pd

The SHER-HIAF Ring Lattice Design

Super Heavy Experimental Ring (SHER) is one of the rings of the next accelerator complex High Intensity Heavy Ion Accelerator Facility (HIAF) at IMP[4]. Here, present ideas of the lattice design for the operation of the large acceptance ring are presented. The SHER ring has to be optimized for e-cooling and the lattice is designed for different modes. First of all, it is designed in the so called isochronous mode as time-of-flight mass spectrometer for short-lived secondary nuclei. Secondly, SHER can also be used to be a storage ring for collecting and cooling the secondary rare isotope beams from the transport line. In order to fulfil it's purpose, the ion optics can be set to different ion optical modes