Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation

Self-consistent correlation potentials for H$_2$ and LiH for various inter-atomic separations are obtained within the random phase approximation (RPA) of density functional theory. The RPA correlation potential shows a peak at the bond midpoint, which is an exact feature of the true correlation potential, but lacks another exact feature: the step important to preserve integer charge on the atomic fragments in the dissociation limit. An analysis of the RPA energy functional in terms of fractional charge is given which confirms these observations. We find that the RPA misses the derivative discontinuity at odd integer particle numbers but explicitly eliminates the fractional spin error in the exact-exchange functional. The latter finding explains the accurate total energy in the dissociation limit.Comment: 9 pages, 10 figure

Evaluation of the soil moisture prediction accuracy of a space radar using simulation techniques

Image simulation techniques were employed to generate synthetic aperture radar images of a 17.7 km x 19.3 km test site located east of Lawrence, Kansas. The simulations were performed for a space SAR at an orbital altitude of 600 km, with the following sensor parameters: frequency = 4.75 GHz, polarization = HH, and angle of incidence range = 7 deg to 22 deg from nadir. Three sets of images were produced corresponding to three different spatial resolutions; 20 m x 20 m with 12 looks, 100 m x 100 m with 23 looks, and 1 km x 1 km with 1000 looks. Each set consisted of images for four different soil moisture distributions across the test site. Results indicate that, for the agricultural portion of the test site, the soil moisture in about 90% of the pixels can be predicted with an accuracy of = + or - 20% of field capacity. Among the three spatial resolutions, the 1 km x 1 km resolution gave the best results for most cases, however, for very dry soil conditions, the 100 m x 100 m resolution was slightly superior

Severity of disease and risk of malignant change in hereditary multiple exostoses. A genotype-phenotype study

We performed a prospective genotype-phenotype study using molecular screening and clinical assessment to compare the severity of disease and the risk of sarcoma in 172 individuals (78 families) with hereditary multiple exostoses. We calculated the severity of disease including stature, number of exostoses, number of surgical procedures that were necessary, deformity and functional parameters and used molecular techniques to identify the genetic mutations in affected individuals. Each arm of the genotype-phenotype study was blind to the outcome of the other. Mutations EXT1 and EXT2 were almost equally common, and were identified in 83% of individuals. Non-parametric statistical tests were used. There was a wide variation in the severity of disease. Children under ten years of age had fewer exostoses, consistent with the known age-related penetrance of this condition. The severity of the disease did not differ significantly with gender and was very variable within any given family. The sites of mutation affected the severity of disease with patients with EXT1 mutations having a significantly worse condition than those with EXT2 mutations in three of five parameters of severity (stature, deformity and functional parameters). A single sarcoma developed in an EXT2 mutation carrier, compared with seven in EXT1 mutation carriers. There was no evidence that sarcomas arose more commonly in families in whom the disease was more severe. The sarcoma risk in EXT1 carriers is similar to the risk of breast cancer in an older population subjected to breast-screening, suggesting that a role for regular screening in patients with hereditary multiple exostoses is justifiable. ©2004 British Editorial Society of Bone and Joint Surgery

Dispersion interactions from a local polarizability model

A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the form underlying the construction of our recent van der Waals functional [O. A. Vydrov and T. Van Voorhis, Phys. Rev. Lett. 103, 063004 (2009)] is particularly well physically justified. Using this improved formula, we compute dynamic dipole polarizabilities and van der Waals C_6 coefficients for a set of atoms and molecules. Good agreement with the benchmark values is obtained in most cases

Power-law carrier dynamics in semiconductor nanocrystals at nanosecond time scales

We report the observation of power law dynamics on nanosecond to microsecond time scales in the fluorescence decay from semiconductor nanocrystals, and draw a comparison between this behavior and power-law fluorescence blinking from single nanocrystals. The link is supported by comparison of blinking and lifetime data measured simultaneously from the same nanocrystal. Our results reveal that the power law coefficient changes little over the nine decades in time from 10 ns to 10 s, in contrast with the predictions of some diffusion based models of power law behavior.Comment: 3 pages, 2 figures, compressed for submission to Applied Physics Letter

Thickness-dependent thermal properties of amorphous insulating thin films measured by photoreflectance microscopy

In this work, we report on the measurement of the thermal conductivity of thin insulating films of SiO2 obtained by thermal oxidation, and Al2O3 grown by atomic layer deposition (ALD), both on Si wafers. We used photoreflectance microscopy to determine the thermal properties of the films as a function of thickness in the 2 nm to 1000 nm range. The effective thermal conductivity of the Al2O3 layer is shown to decrease with thickness down to 70% for the thinnest layers. The data were analyzed upon considering that the change in the effective thermal conductivity corresponds to an intrinsic thermal conductivity associated to an additional interfacial thermal resistance. The intrinsic conductivity and interfacial thermal resistance of SiO2 were found to be equal to 0.95 W/m·K and 5.1 × 10− 9 m2K/W respectively; those of Al2O3 were found to be 1.56 W/m·K and 4.3 × 10− 9 m2K/W

Pupil mobility, attainment and progress in secondary school

This paper is the second of two articles arising from a study of the association between pupil mobility and attainment in national tests and examinations in an inner London borough. The first article (Strand & Demie, 2006) examined the association of pupil mobility with attainment and progress during primary school. It concluded that pupil mobility had little impact on performance in national tests at age 11, once pupils’ prior attainment at age 7 and other pupil background factors such as age, sex, special educational needs, stage of fluency in English and socio-economic disadvantage were taken into account. The present article reports the results for secondary schools (age 11-16). The results indicate that pupil mobility continues to have a significant negative association with performance in public examinations at age 16, even after including statistical controls for prior attainment at age 11 and other pupil background factors. Possible reasons for the contrasting results across school phases are explored. The implications for policy and further research are discussed

Under & Over: A randomised controlled study to develop an upper limb rehabilitation tool for people with Multiple Sclerosis.

BACKGROUND: Impairment of upper limb function is common in Multiple Sclerosis (MS). Rehabilitation remains a key strategy to manage symptoms and improve quality of life. The Under & Over study assessed the effectiveness of a rehabilitation programme in people with advanced MS. OBJECTIVE: To determine if repeated use of Under & Over can improve upper limb function for people with MS. METHODS: One hundred and six (N = 106) people with MS participated in this 3-month study. The primary outcome measure was the cardboard 9-hole peg test (c9HPT), with secondary outcomes including the EuroQol-5Dimensions, 5-Level Questionnaire (EQ5D-5 L) questionnaire. There were three arms: Arm 1a, the 'Daily Group', engaged with the Under & Over tool daily for 30 min. Arm 1b, the 'Free Use Group', used the same tool without time constraints, with the added feature of a community sharing platform. Arm 2, the 'Delayed Start Group', initially completed the c9HPT for three months before switching to the 'Free Use' programme. RESULTS: 43/106 (41 %) of those randomised completed the primary end point. No significant difference between c9HPT at baseline and 3 months was seen in Arm 1a or 1b. Participants in Arm 2 who had been completing the c9HPT 5 days a week for 3 months showed a training effect in the dominant hand (mean speed at baseline 0.0455 (s-1), mean at 3 months 0.0341, difference 0.011; 95 % CI 0.0080 to 0.0148, p < 0.001). No significant difference was seen in c9HPT time following 3 months of active use of the Under & Over tool. The study faced significant limitations, notably in participant adherence, with fewer than half (43/106 (41 %)) completing the final assessment. CONCLUSIONS: This study demonstrates how a small, engaged, and motivated group were able to complete a remote rehabilitation programme. Future remote intervention studies could benefit from incorporating adaptive engagement strategies, such as personalised reminders and participant-tailored activity adjustments, to enhance adherence and capture a broader spectrum of patient experiences

Exchange and Correlation Kernels at the Resonance Frequency -- Implications for Excitation Energies in Density-Functional Theory

Specific matrix elements of exchange and correlation kernels in time-dependent density-functional theory are computed. The knowledge of these matrix elements not only constraints approximate time-dependent functionals, but also allows to link different practical approaches to excited states, either based on density-functional theory, or on many-body perturbation theory, despite the approximations that have been performed to derive them.Comment: Submitted to Phys. Rev. Lett. (February 4, 1999). Other related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Atomic environments in iron meteorites using EXAFS

Extended x ray absorption fine structure (EXAFS) is observed as a modulation on the high energy side of an x ray absorption edge. It occurs when the photo-ejected electron wave is scattered by neighboring atoms in a solid, and interference occurs between the outgoing and scattered waves. The result is that the absorption spectrum carries a signature that is characteristic of the identity and disposition of scattering atoms around the absorbing atom. Therefore, it may be shown that the Fourier transform of the normalized EXAFS can provide detailed information about the immediate environment of specific atoms in a solid and is ideally suited to the study of cosmic dusts. A study of cosmic dust was initiated using EXAFS and other techniques. The simplest type of cosmic material, namely iron meteorites, was investigated