467 research outputs found
Could humans recognize odor by phonon assisted tunneling?
Our sense of smell relies on sensitive, selective atomic-scale processes that
are initiated when a scent molecule meets specific receptors in the nose.
However, the physical mechanisms of detection are not clear. While odorant
shape and size are important, experiment indicates these are insufficient. One
novel proposal suggests inelastic electron tunneling from a donor to an
acceptor mediated by the odorant actuates a receptor, and provides critical
discrimination. We test the physical viability of this mechanism using a simple
but general model. Using values of key parameters in line with those for other
biomolecular systems, we find the proposed mechanism is consistent both with
the underlying physics and with observed features of smell, provided the
receptor has certain general properties. This mechanism suggests a distinct
paradigm for selective molecular interactions at receptors (the swipe card
model): recognition and actuation involve size and shape, but also exploit
other processes.Comment: 10 pages, 1 figur
Power dissipation in nanoscale conductors: classical, semi-classical and quantum dynamics
Modelling Joule heating is a difficult problem because of the need to introduce correct correlations between the motions of the ions and the electrons. In this paper we analyse three different models of current induced heating (a purely classical model, a fully quantum model and a hybrid model in which the electrons are treated quantum mechanically and the atoms are treated classically). We find that all three models allow for both heating and cooling processes in the presence of a current, and furthermore the purely classical and purely quantum models show remarkable agreement in the limit of high biases. However, the hybrid model in the Ehrenfest approximation tends to suppress heating. Analysis of the equations of motion reveals that this is a consequence of two things: the electrons are being treated as a continuous fluid and the atoms cannot undergo quantum fluctuations. A means for correcting this is suggested
A tight binding model for water
We demonstrate for the first time a tight binding model for water
incorporating polarizable anions. A novel aspect is that we adopt a "ground up"
approach in that properties of the monomer and dimer only are fitted.
Subsequently we make predictions of the structure and properties of hexamer
clusters, ice-XI and liquid water. A particular feature, missing in current
tight binding and semiempirical hamiltonians, is that we reproduce the almost
two-fold increase in molecular dipole moment as clusters are built up towards
the limit of bulk liquid. We concentrate on properties of liquid water which
are very well rendered in comparison with experiment and published density
functional calculations. Finally we comment on the question of the contrasting
densities of water and ice which is central to an understanding of the
subtleties of the hydrogen bond
Lattice Relaxation and Charge-Transfer Optical Transitions Due to Self-Trapped Holes in Non-Stoichiometric LaMnO Crystal
We use the Mott-Littleton approach to evaluate polarisation energies in
LaMnO lattice associated with holes localized on both Mn cation and
O anion. The full (electronic and ionic) lattice relaxation energy for a
hole localized at the O-site is estimated as 2.4 eV which is appreciably
greater than that of 0.8 eV for a hole localized at the Mn-site, indicating on
the strong electron-phonon interaction in the former case. Using a Born-Haber
cycle we examine thermal and optical energies of the hole formation associated
with electron ionization from Mn, O and La ions in
LaMnO lattice. For these calculations we derive a phenomenological value
for the second electron affinity of oxygen in LaMnO lattice by matching the
optical energies of La and O hole formation with maxima of binding
energies in the experimental photoemission spectra. The calculated thermal
energies predict that the electronic hole is marginally more stable in the
Mn state in LaMnO host lattice, but the energy of a hole in the
O state is only higher by a small amount, 0.75 eV, rather suggesting that
both possibilities should be treated seriously. We examine the energies of a
number of fundamental optical transitions, as well as those involving
self-trapped holes of Mn and O in LaMnO lattice. The reasonable
agreement with experiment of our predicted energies, linewidths and oscillator
strengths leads us to plausible assignments of the optical bands observed. We
deduce that the optical band near 5 eV is associated with O(2p) - Mn(3d)
transition of charge-transfer character, whereas the band near 2.3 eV is rather
associated with the presence of Mn and/or O self-trapped holes in
non-stoichiometric LaMnO compound.Comment: 18 pages, 6 figures, it was presented partially at SCES-2001
conference in Ann Arbor, Michiga
Importance of quantum tunneling in vacancy-hydrogen complexes in diamond
Our ab initio calculations of the hyperfine parameters for negatively charged vacancy-hydrogen and nitrogen-vacancy-hydrogen complexes in diamond compare static defect models and models which account for the quantum tunneling behavior of hydrogen. The static models give rise to hyperfine splittings that are inconsistent with the experimental electron paramagnetic resonance data. In contrast, the hyperfine parameters for the quantum dynamical models are in agreement with the experimental observations. We show that the quantum motion of the proton is crucial to the prediction of symmetry and hyperfine constants for two simple defect centers in diamond. Static a priori methods fail for these systems
Non-Abelian geometrical control of a qubit in an NV center in diamond
We propose an approach for an optical qubit rotation in the negatively
charged nitrogen-vacancy (NV) center in diamond. The qubit is encoded in the
ground degenerate states at the relatively low temperature limit. The basic
idea of the rotation procedure is the non-Abelian geometric phase in an
adiabatic passage, which is produced by the nonadiabatic transition between the
two degenerate dark states. The feasibility is based on the success of modeling
the NV center as an excited-doublet four-level atom.Comment: 5 page
Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a recent alternative proposal for achieving linear-scaling QMC, based on maximally localized Wannier orbitals (MLWO), but has the advantage of greater simplicity. The technique we propose draws on methods recently developed for linear-scaling density functional theory. We report tests of the new technique on the insulator MgO, and show that its linear-scaling performance is somewhat better than that achieved by the MLWO approach. Implications for the application of QMC to large complex systems are pointed out
Properties of nitrogen-vacancy centers in diamond: group theoretic approach
We present a procedure that makes use of group theory to analyze and predict
the main properties of the negatively charged nitrogen-vacancy (NV) center in
diamond. We focus on the relatively low temperatures limit where both the
spin-spin and spin-orbit effects are important to consider. We demonstrate that
group theory may be used to clarify several aspects of the NV structure, such
as ordering of the singlets in the () electronic configuration, the
spin-spin and the spin-orbit interactions in the () electronic
configuration. We also discuss how the optical selection rules and the response
of the center to electric field can be used for spin-photon entanglement
schemes. Our general formalism is applicable to a broad class of local defects
in solids. The present results have important implications for applications in
quantum information science and nanomagnetometry.Comment: 30 pages, 6 figure
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