Exact nonadditive kinetic potentials for embedded density functional theory

We describe an embedded density functional theory (DFT) protocol in which the nonadditive kinetic energy component of the embedding potential is treated exactly. At each iteration of the Kohn–Sham equations for constrained electron density, the Zhao–Morrison–Parr constrained search method for constructing Kohn–Sham orbitals is combined with the King-Handy expression for the exact kinetic potential. We use this formally exact embedding protocol to calculate ionization energies for a series of three- and four-electron atomic systems, and the results are compared to embedded DFT calculations that utilize the Thomas–Fermi (TF) and the Thomas–Fermi–von Weisacker approximations to the kinetic energy functional. These calculations illustrate the expected breakdown due to the TF approximation for the nonadditive kinetic potential, with errors of 30%–80% in the calculated ionization energies; by contrast, the exact protocol is found to be accurate and stable. To significantly improve the convergence of the new protocol, we introduce a density-based switching function to map between the exact nonadditive kinetic potential and the TF approximation in the region of the nuclear cusp, and we demonstrate that this approximation has little effect on the accuracy of the calculated ionization energies. Finally, we describe possible extensions of the exact protocol to perform accurate embedded DFT calculations in large systems with strongly overlapping subsystem densities

Ectopic production of human placental lactogen by human breast tumors

Serum samples from 72 patients with established carcinoma of the breast were investigated for ectopic presence of hPL. Further, the relationship of ectopically-secreted hPL and hCG-β in breast cancer was investigated. Ten of 72 patients examined had detectable hPL and 12 had detectable hCG-β, at 1-2 ng/ml serum sensitivity of the assay. The presence of hPL in serum of breast cancer patients was found to be independent of that of hCG-β. Sera of 13 patients with cystic mastitis, five with fibroadenoma, two with acute inflamation of breast, 20 normal women (non-pregnant) and 20 normal men did not show any detectable serum hPL or hCG-β at the above mentioned sensitivity of the assay. Since these hormones were not detectable in normal men, normal non-pregnant women, and in patients having other pathological conditions of breast, the possible use of them as markers in cancer is expected

A different approach to soil analysis: Indicative studies

Soil analysis is a tool that has been employed with the primary goal of providing recommendations for soil rectification, crop productivity and for soil health management. Time tested methods like ammonium acetate extraction and diethylene triamine penta acetic acid (DTPA) are commonly used for analysis of bioavailable nutrients. However, there are some limitations to these methods as both extraction fluids are buffered to neutral or near-neutral pH. Hence extracted nutrients represent a “potential or ideal-case” fertility status of soil instead of an “actual” field status. In the ‘Regular methods’, we are overlooking the role of pH, the master variable, in determining the availability of nutrients. Hence, in ‘Modified methods’, the extraction fluid is buffered to actual soil pH. Results obtained with over 150 random samples representing a range of pH, have indicated a difference in values between regular and modified extraction methods. The modified methods (MM) of ammonium acetate and DTPA extraction adjusted to soil pH were found to be better than regular method (RM) for estimation of calcium, magnesium with ammonium acetate and iron and manganese with DTPA in alkaline soils above pH 8.0. For a complete picture of soil health, productivity and fertility, microbiological and enzymatic analysis of soils were included in the present study. Soil solution equivalent medium (SSE) was found to be the appropriate culture medium for microbial counts. A linear relationship was found between urease activity and available nitrogen of soil

Superconductor-Insulator Transition in a Disordered Electronic System

We study an electronic model of a 2D superconductor with onsite randomness using Quantum Monte Carlo simulations. The superfluid density is used to track the destruction of superconductivity in the ground state with increasing disorder. The non-superconducting state is identified as an insulator from the temperature dependence of its d.c. resistivity. The value of $\sigma_{\rm dc}$ at the superconductor-insulator transition appears to be non-universal.Comment: PostScript, 4 pages, figures include

High prevalence of alpha thalassemia in the tribal community of the western part of India! Reality or myth? Can simple hematology parameters; MCV and MCH act as screening tools at birth?

Background: The majority of adult tribal subjects in the western part of India, show microcytic hypochromic red cells, and borderline anemia with a normal iron profile, suggesting a high prevalence of thalassemia in this population. Methods: The current study was designed to perform qualitative (to screen for Hb Bart’s) and quantitative (to estimate percentage of Hb Bart’s) hemoglobin electrophoresis with modification of the method, to evaluate the prevalence of α thalassemia and to determine gene frequency of α+ thal gene. Furthermore, the present study also aimed to evaluate common hematology parameters like MCV and MCH as screening tools to suspect α thalassemia at birth. Results: Based on hemoglobin electrophoresis, the prevalence of α thalassemia in all its forms was found to be 66.66%. The estimated gene frequency for α+ thal was found to be 0.7453 and based on that, the extrapolated prevalence of α thalassemia was 93.52% (55.55% homozygous and 37.97% heterozygous). MCV<100 fl and MCH<31 pg were found to be reliable screening tools to predict α thalassemia at birth in full-term uncomplicated pregnancy. Conclusions: Tribal community in the western part of India bears a very high prevalence of α thalassemia, it’s a reality and not a myth. Simple hematological parameters like MCV (<100 fl) and MCH (<31 pg) measured at birth can prove to be cost-effective surrogate markers for α thalassemia. Large scale study using confirmatory genetic analysis is required to validate the findings.

Synchronisation in Coupled Sine Circle Maps

We study the spatially synchronized and temporally periodic solutions of a 1-d lattice of coupled sine circle maps. We carry out an analytic stability analysis of this spatially synchronized and temporally periodic case and obtain the stability matrix in a neat block diagonal form. We find spatially synchronized behaviour over a substantial range of parameter space. We have also extended the analysis to higher spatial periods with similar results. Numerical simulations for various temporal periods of the synchronized solution, reveal that the entire structure of the Arnold tongues and the devil's staircase seen in the case of the single circle map can also be observed for the synchronized coupled sine circle map lattice. Our formalism should be useful in the study of spatially periodic behaviour in other coupled map lattices.Comment: uuencoded, 1 rextex file 14 pages, 3 postscript figure