197,087 research outputs found
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
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