应用约化密度保真度确定自旋为1的一维量子Blume—Capel模型的基态相图

约化密度保真度（reducedensityfidelity）可以用来描述量子多体系统的量子相变,其是两个约化密度矩阵距离的度量．本文应用MERA（multi—scaleentanglementreorganizationansatz）算法,模拟自旋为1的一维量子Blume-Capel模型,并通过对约化密度保真度的计算,确定出其基态相图．单点和两点约化密度矩阵所包含的至关重要的信息的量是不同的,其会体现在约化密度保真度上．另外,本文还从局域序参量和系统能隙的角度,来探讨量子多体系统的相变．     

The density of states in the Anderson model at weak disorder: A renormalization group analysis of the hierarchical model

We study the density of states in a hierarchical approximation of the Anderson tight-binding model at weak disorder using a renormalization group approach. Since the Laplacian term in our model is hierarchical, the renormalization group transformations act essentially on the local potential distribution and the energy. Technically, we use the supersymmetric replica trick and study the averaged Green's function. Starting with a Gaussian distribution with small variance, we find that the density of states is analytic as soon as the variance of the potential is turned on, except possibly near the band edge, where we can show this only for>2, which corresponds tod>4. Moreover, it is perturbatively close to the free one, except near the eigenvalues of the (hierarchical) Laplacian, where it is given (up to perturbative corrections) by the rescaled potential distribution.     

Effect of pressure on electronic and thermoelectric properties of magnesium silicide: A density functional theory study

We study the effect of pressure on electronic and thermoelectric properties of Mg_2Si using the density functional theory and Boltzmann transport equations. The variation of lattice constant, band gap, bulk modulus with pressure is also analyzed. Further, the thermoelectric properties(Seebeck coefficient, electrical conductivity, electronic thermal conductivity) have been studied as a function of temperature and pressure up to 1200 K. The results show that Mg_2Si is an n-type semiconductor with a band gap of 0.21 eV. The negative value of the Seebeck coefficient at all pressures indicates that the conduction is due to electrons. With the increase in pressure, the Seebeck coefficient decreases and electrical conductivity increases. It is also seen that, there is practically no effect of pressure on the electronic contribution of thermal conductivity.The paper describes the calculation of the lattice thermal conductivity and figure of merit of Mg_2Si at zero pressure. The maximum value of figure of merit is attained 1.83 × 10~(-3) at 1000 K. The obtained results are in good agreement with the available experimental and theoretical results.     

FTIR and FT‐Raman spectra and density functional computations of the vibrational spectra,molecular geometry and atomic charges of the biomolecule: 5‐bromouracil

FTIR and FT‐Raman spectra of 5‐bromouracil in the powder form were recorded in the region 400–4000 cm⁻¹ and 50–4000 cm⁻¹, respectively. The observed wavenumbers were analysed and assigned to different normal modes of vibration of the molecule. Quantum chemical calculations were performed to support the assignments of the observed wavenumbers. The performance of the B3LYP hybrid density functional (DFT) method was compared with other methods. With the 6–31 G** and 6–311 + G(2d,p) basis sets, the calculated geometry, dipole moments and harmonic vibrations were determined. A comparison with the uracil molecule was made, and specific scale factors were deduced and employed in the predicted wavenumbers of 5‐bromouracil. The total atomic charges and thermodynamic parameters were calculated, and are discussed briefly. Structure and harmonic vibrations of 5‐bromouracil were also calculated in the presence of water within a simple model with one molecule. It is observed that the bromine atom at position 5 exhibits smaller inductive effects than the fluorine atom, producing a small distortion of the electrostatic potential around the ring and a reduction of the molecular dipole moment. Copyright © 2007 John Wiley & Sons, Ltd.