Full spin and spatial symmetry adapted technique for correlated electronic hamiltonians: Application to an icosahedral cluster

One of the long standing problems in quantum chemistry had been the inability to exploit full spatial and spin symmetry of an electronic Hamiltonian belonging to a non-Abelian point group. Here, we present a general technique which can utilize all the symmetries of an electronic (magnetic) Hamiltonian to obtain its full eigenvalue spectrum. This is a hybrid method based on Valence Bond basis and the basis of constant z-component of the total spin. This technique is applicable to systems with any point group symmetry and is easy to implement on a computer. We illustrate the power of the method by applying it to a model icosahedral half-filled electronic system. This model spans a huge Hilbert space (dimension 1,778,966) and in the largest non-Abelian point group. The C60 molecule has this symmetry and hence our calculation throw light on the higher energy excited states of the bucky ball. This method can also be utilized to study finite temperature properties of strongly correlated systems within an exact diagonalization approach. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

Surface pressure and heat transfer measurements in the unsteady separated hypersonic flow field over double cones

Reliable bench mark experimental database in the separated hypersonic flow regime is necessary to validate high resolution CFD codes. In this paper we report the surface pressure and heat transfer measurements carried out on double cones (first cone semi-apex angle = 15, 25 deg.; second cone semi-apex angle= 35, 68 deg.) at hypersonic speeds that will be useful for CFD code validation studies. The surface pressure measurements are carried out at nominal Mach number of 8.35 in the IISc hypersonic wind tunnel. On the other hand the surface heat transfer measurements are carried out at a nominal Mach number of 5.75 in the IISc hypersonic shock tunnel. The flow separation point on the first cone, flow reattachment on the second cone and the wild fluctuation of the transmitted shock on the second cone surface (25/68 deg. double cone) in the presence of severe adverse pressure gradient are some of the flow features captured in the measurements. The results from the CFD studies indicate good agreement with experiments in the attached flow regime while considerable differences are noticeable in the separated flow regime.

Aggregation and mesomorphic properties of 'double-headed' carbohydrate amphiphiles

Sugar-based amphiphiles, consisting of two sugar head groups and an alkylene chain within the molecules, are synthesized and their aggregation and mesomorphic properties are evaluated. The hydrophilic sugar head groups, constituted with β-D-glucopyranoside units, and the lyophilic alkylene units, are coupled to a glycerol backbone to afford the ‘double-headed’ sugar amphiphiles. Aggregation studies in aqueous solutions provided their critical micellar concentrations and the aggregation numbers. Mesophase characterizations by polarizing optical microscopy and differential scanning calorimetry (DSC) revealed the phase-transition behaviour of these new ‘double-headed’ glycolipids.

Fracture analysis of cracked plate panels using NI-MVCCI technique

The objective of this paper is to propose a numerically integrated modified virtual crack closure integral (NI-MVCCI) technique for fracture analysis of cracked plate panels. NI-MVCCI technique is generalized one and the expressions for computing the strain energy release rate (SERR) are independent of the finite element employed. NI-MVCCI technique has been demonstrated for 4-noded, 8-noded (regular and quarter-point) and 9-noded isoparametric finite elements. Numerical studies on fracture analysis of 2-D crack (mode-I and mode-II) problems have been conducted employing these elements. SERR and stress intensity factors (SIF) have been computed for these problems and found to be in good agreement with the respective analytical solutions available in the literature. The appropriate Gauss numerical integration order to be employed for each of these elements for accurate computation of SERR and SIF has been recommended based on the studies.

Compositionally modulated Pb(Mg1/3Nb2/3)O-3-PbTiO3 relaxor thin films deposited by pulsed excimer laser ablation technique

Thin films of (1-x)Pb(Mg1/3Nb2/3)O-3 - xPbTiO(3) (x = 0.1 to 0.3)(PMN-PT) were deposited on the platinum coated silicon substrate by pulsed excimer laser ablation technique. A template layer of LaSr0.5Co0.5O3 (LSCO) was deposited on platinum substrate prior to the deposition of PMN-PT thin films. The composition and the structure of the films were modulated via proper variation of the deposition parameter such as substrate temperature, laser fluence and thickness of the template layers. We observed the impact of the thickness of LSCO template layer on the orientation of the films. A room temperature dielectric constant varying from 2000 to 4500 was noted for different composition of the films. The dielectric properties of the films were studied over the frequency range of 100 Hz - 100 kHz over a wide range of temperatures. The films exhibited the relaxor- type behavior that was characterized by the frequency dispersion of the temperature of dielectric constant maxima (T-m) and also diffuse phase transition. C1 Indian Inst Sci, Mat Res Ctr, Bangalore, Karnataka 560012 India.

Monitoring of seasonal snow cover in Bhutan using remote sensing technique

All major rivers in Bhutan depend on snowmelt for discharge. Therefore, changes in snow cover due to climate change can influence distribution and availability of water. However, information about distribution of seasonal snow cover in Bhutan is not available. The MODIS snow product was used to study snow cover status and trends in Bhutan. Average snow cover area (SCA) of Bhutan estimated for the period 2002 to 2010 was 9030 sq. km, about 25.5% of the total land area. SCA trend of Bhutan for the period 2002-2010 was found to decrease (-3.27 +/- 1.28%). The average SCA for winter was 14,485 sq. km (37.7%), for spring 7411 sq. km (19.3%), for summer 4326 sq. km (11.2%), and for autumn 7788 sq. km (20.2%), mostly distributed in the elevation range 2500-6000 m amsl. Interannual and seasonal SCA trend both showed a decline, although it was not statistically significant for all sub-basins. Pho Chu sub-basin with 19.5% of the total average SCA had the highest average SCA. The rate of increase of SCA for every 100 m elevation was the highest (2.5%) in the Pa Chu sub-basin. The coefficient of variance of 1.27 indicates high variability of SCA in winter.

Nano Al2O3-Pb AND SiO2-Pb cermets by sol-gel technique and the phase transformation study of the embedded Pb particles

Sol-gel processing followed by H2 reduction is used to produce dispersions of nanosized Pb in amorphous SiO2 and ultrafine γ Al2O3 matrices. A depression of 3–5K in Pb melting point is reported. The size and shape of these metastable particles in molten and solid state are discussed in the light of the experimental observations and expectations from the intersection group theory for equilibrium shape.

Selective double quantum resolved correlation experiment for the complete separation of entire proton NMR spectra of enantiomers

The present study reports a two dimensional NMR experiment which separates single quantum spectra of enantiomers from that of a racemic mixture. This is a blend of selective double quantum refocusing, for resolving couplings and chemical shift interactions along two dimensions followed by correlation of the selectively excited protons to the entire coupled spin network. The concept is solely based on the presence of distinct intra methyl dipolar couplings of different enantiomers when dissolved in chiral orienting media. The analysis of single enantiomer spectrum obtained from respective F-2 cross sections yield all the spectral information. (C) 2011 Elsevier Inc. All rights reserved.

Comparison of Optimum Reactive Power Schedule with Different Objectives Using LP Technique

Three algorithms for reactive power optimization are proposed in this paper with three different objective functions. The objectives in the proposed algorithm are to minimize the sum of the squares of the voltage deviations of the load buses, minimization of sum of squares of voltage stability L-indices of load buses (:3L2) algorithm, and also the objective of system real power loss (Ploss) minimization. The approach adopted is an iterative scheme with successive power flow analysis using decoupled technique and solution of the linear programming problem using upper bound optimization technique. Results obtained with all these objectives are compared. The analysis of these objective functions are presented to illustrate their advantages. It is observed comparing different objective functions it is possible to identify critical On Load Tap Changers (OLTCs) that should be made manual to avoid possible voltage instability due to their operation based on voltage improvement criteria under heavy load conditions. These algorithms have been tested under simulated conditions on few test systems. The results obtained on practical systems of 24-node equivalent EHV Indian power network, and for a 205 bus EHV system are presented for illustration purposes.

Robust Approach for Identification of Bad Data in State Estimation Using SLP Technique

This paper proposes a new approach for solving the state estimation problem. The approach is aimed at producing a robust estimator that rejects bad data, even if they are associated with leverage-point measurements. This is achieved by solving a sequence of Linear Programming (LP) problems. Optimization is carried via a new algorithm which is a combination of “upper bound optimization technique" and “an improved algorithm for discrete linear approximation". In this formulation of the LP problem, in addition to the constraints corresponding to the measurement set, constraints corresponding to bounds of state variables are also involved, which enables the LP problem more efficient in rejecting bad data, even if they are associated with leverage-point measurements. Results of the proposed estimator on IEEE 39-bus system and a 24-bus EHV equivalent system of the southern Indian grid are presented for illustrative purpose.

Spin-Electron-Phonon Excitation in Re-based Half-Metallic Double Perovskites

A remarkable hardening (similar to 30 cm(-1)) of the normal mode of vibration associated with the symmetric stretching of the oxygen octahedra for the Ba2FeReO6 and Sr2CrReO6 double perovskites is observed below the corresponding magnetic ordering temperatures. The very large magnitude of this effect and its absence for the antisymmetric stretching mode provide evidence against a conventional spin-phonon coupling mechanism. Our observations are consistent with a collective excitation formed by the combination of the vibrational mode with oscillations of Fe or Cr 3d and Re 5d occupations and spin magnitudes.

Improvements in Efficiency of Surface Potential Computation for Independent DG MOSFET

A robust numerical solution of the input voltage equations (IVEs) for the independent-double-gate metal-oxide-semiconductor field-effect transistor requires root bracketing methods (RBMs) instead of the commonly used Newton-Raphson (NR) technique due to the presence of nonremovable discontinuity and singularity. In this brief, we do an exhaustive study of the different RBMs available in the literature and propose a single derivative-free RBM that could be applied to both trigonometric and hyperbolic IVEs and offers faster convergence than the earlier proposed hybrid NR-Ridders algorithm. We also propose some adjustments to the solution space for the trigonometric IVE that leads to a further reduction of the computation time. The improvement of computational efficiency is demonstrated to be about 60% for trigonometric IVE and about 15% for hyperbolic IVE, by implementing the proposed algorithm in a commercial circuit simulator through the Verilog-A interface and simulating a variety of circuit blocks such as ring oscillator, ripple adder, and twisted ring counter.

Influence of anion on the quadratic nonlinearity and depolarization ratios of scattered second harmonic light from cation-pi complexes

We have investigated quadratic nonlinearity (beta(HRS)) and linear and circular depolarization ratios (D and D', respectively) of a series of 1:1 complexes of tropyliumtetrafluoroborate as a cation and methyl-substituted benzenes as pi-donors by making polarization resolved hyper-Rayleigh scattering measurements in solution. The measured D and D' values are much lower than the values expected from a typical sandwich or a T-shaped geometry of a complex. In the cation-pi complexes studied here, the D value varies from 1.36 to 1.46 and D' from 1.62 to 1.72 depending on the number of methyl substitutions on the benzene ring. In order to probe it further, beta, D and D' were computed using the Zerner intermediate neglect of differential overlap-correction vector self-consistent reaction field technique including single and double configuration interactions in the absence and presence of BF4- anion. In the absence of the anion, the calculated value of D varies from 4.20 to 4.60 and that of D' from 2.45 to 2.72 which disagree with experimental values. However, by arranging three cation-pi BF4- complexes in a trigonal symmetry, the computed values are brought to agreement with experiments. When such an arrangement was not considered, the calculated beta values were lower than the experimental values by more than a factor of two. This unprecedented influence of the otherwise ``unimportant'' anion in solution on the beta value and depolarization ratios of these cation-pi complexes is highlighted and emphasized in this paper. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4716020]