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

A Refined Methodology for Durability-Based Service Life Estimation of Reinforced Concrete Structural Elements Considering Fuzzy and Random Uncertainties

A reliable method for service life estimation of the structural element is a prerequisite for service life design. A new methodology for durability-based service life estimation of reinforced concrete flexural elements with respect to chloride-induced corrosion of reinforcement is proposed. The methodology takes into consideration the fuzzy and random uncertainties associated with the variables involved in service life estimation by using a hybrid method combining the vertex method of fuzzy set theory with Monte Carlo simulation technique. It is also shown how to determine the bounds for characteristic value of failure probability from the resulting fuzzy set for failure probability with minimal computational effort. Using the methodology, the bounds for the characteristic value of failure probability for a reinforced concrete T-beam bridge girder has been determined. The service life of the structural element is determined by comparing the upper bound of characteristic value of failure probability with the target failure probability. The methodology will be useful for durability-based service life design and also for making decisions regarding in-service inspections.

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.

Minimal unsatisfiable sets: Classification and bounds

Proving the unsatisfiability of propositional Boolean formulas has applications in a wide range of fields. Minimal Unsatisfiable Sets (MUS) are signatures of the property of unsatisfiability in formulas and our understanding of these signatures can be very helpful in answering various algorithmic and structural questions relating to unsatisfiability. In this paper, we explore some combinatorial properties of MUS and use them to devise a classification scheme for MUS. We also derive bounds on the sizes of MUS in Horn, 2-SAT and 3-SAT formulas.

An embedded grid adaptation strategy for unstructured data based finite volume computations

A grid adaptation strategy for unstructured data based codes, employing a combination of hexahedral and prismatic elements, generalizable to tetrahedral and pyramidal elements has been developed.

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.

Volume change behaviour of expansive soils

Understanding the volume change behaviour of expansive soils/clays becomes a dire necessity to obtain engineering solutions to structures founded on these soils. Behaviour of expansive soils does not conform to the natural behaviour of fine grained soils. Most of the cases, the permissible heave/settlement forms the design criteria. The paper discusses the basic properties, the role of effective stress concept, basic mechanism in controlling the volume change behaviour, the role of double layer repulsion and its validity and certain basic considerations of footing resting on an expansive soil with respect to heave or settlement and the soil reinforcement as a possible engineering solution.

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.

Generalized method for assessment of compressibility of rockfill material

Examination of experimental data of the modelled rockfill materials using parallel gradation technique has revealed that the plots of logarithm of strain at failure against logarithm of confining pressure are linear. Also, a trend of increase in failure strain with increase in confining pressure and maximum size of the particle have been observed. The approach presented in this paper highlights the prediction of volume change properties of rockfill materials over a range of confining pressures and particle sizes based on the results of only two tests carried out at two different confining pressures for a maximum particle size of modelled material with the use of parallel gradation technique. Two test approach and its application in modelling of rockfill materials to estimate its volume change behaviour is illustrated by means of a selected experimental data available in the literature.

Minimal triangulation, complementarity and projective planes

Brehm and Kuhnel proved that if M-d is a combinatorial d-manifold with 3d/2 + 3 vertices and \ M-d \ is not homeomorphic to Sd then the combinatorial Morse number of M-d is three and hence d is an element of {0, 2, 4, 8, 16} and \ M-d \ is a manifold like a projective plane in the sense of Eells and Kuiper. We discuss the existence and uniqueness of such combinatorial manifolds. We also present the following result: ''Let M-n(d) be a combinatorial d-manifold with n vertices. M-n(d) satisfies complementarity if and only if d is an element of {0, 2, 4, 8, 16} with n = 3d/2 + 3 and \ M-n(d) \ is a manifold like a projective plane''.

Uncertainty visualization using HDR volume rendering

In this paper, we explore a novel idea of using high dynamic range (HDR) technology for uncertainty visualization. We focus on scalar volumetric data sets where every data point is associated with scalar uncertainty. We design a transfer function that maps each data point to a color in HDR space. The luminance component of the color is exploited to capture uncertainty. We modify existing tone mapping techniques and suitably integrate them with volume ray casting to obtain a low dynamic range (LDR) image. The resulting image is displayed on a conventional 8-bits-per-channel display device. The usage of HDR mapping reveals fine details in uncertainty distribution and enables the users to interactively study the data in the context of corresponding uncertainty information. We demonstrate the utility of our method and evaluate the results using data sets from ocean modeling.

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.