Transition metal oxides using quantum Monte Carlo

The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these materials' properties strongly depend on fine details of the TM-O bond and intricate correlation effects, which make accurate calculations of their properties very challenging. We present quantum Monte Carlo, an explicitly correlated class of methods, to improve the accuracy of electronic structure calculations over more traditional methods like density functional theory. We find that unlike s-p type bonding, the amount of hybridization of the d-p bond in TM-O materials is strongly dependant on electronic correlation.Comment: 20 pages, 4 figures, to appear as a topical review in J. Physics: Condensed Matte

Condensate deformation and quantum depletion of Bose-Einstein condensates in external potentials

The one-body density matrix of weakly interacting, condensed bosons in external potentials is calculated using inhomogeneous Bogoliubov theory. We determine the condensate deformation caused by weak external potentials on the mean-field level. The momentum distribution of quantum fluctuations around the deformed ground state is obtained analytically, and finally the resulting quantum depletion is calculated. The depletion due to the external potential, or potential depletion for short, is a small correction to the homogeneous depletion, validating our inhomogeneous Bogoliubov theory. Analytical results are derived for weak lattices and spatially correlated random potentials, with simple, universal results in the Thomas-Fermi limit of very smooth potentials.Comment: 17 pages, 4 figures. v2: published version, minor change

Detection of Sugar-Lectin Interactions by Multivalent Dendritic Sugar Functionalized Single-Walled Carbon Nanotubes

We show that single walled carbon nanotubes (SWNT) decorated with sugar functionalized poly (propyl ether imine) (PETIM) dendrimer is a very sensitive platform to quantitatively detect carbohydrate recognizing proteins, namely, lectins. The changes in electrical conductivity of SWNT in field effect transistor device due to carbohydrate - protein interactions form the basis of present study. The mannose sugar attached PETIM dendrimers undergo charge - transfer interactions with the SWNT. The changes in the conductance of the dendritic sugar functionalized SWNT after addition of lectins in varying concentrations were found to follow the Langmuir type isotherm, giving the concanavalin A (Con A) - mannose affinity constant to be 8.5 x 106 M-1. The increase in the device conductance observed after adding 10 nM of Con A is same as after adding 20 \muM of a non - specific lectin peanut agglutinin, showing the high specificity of the Con A - mannose interactions. The specificity of sugar-lectin interactions was characterized further by observing significant shifts in Raman modes of the SWNT.Comment: 12 pages, 3 figure

Generation of the auroral kilometric radiation

For abstract, see A82-3554