2,079 research outputs found
Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model
Using a new analytic quantum mechanical method based on Slater's Xalpha
method, we show that a fairly accurate estimate of the total energy of a
molecule can be obtained from the exact energies of its constituent atoms. The
mean absolute error in the total energies thus determined for the G2 set of 56
molecules is about 16 kcal/mol, comparable to or better than some popular pure
and hybrid density functional models.Comment: 5 pages, REVTE
Time evolution of models described by one-dimensional discrete nonlinear Schr\"odinger equation
The dynamics of models described by a one-dimensional discrete nonlinear
Schr\"odinger equation is studied. The nonlinearity in these models appears due
to the coupling of the electronic motion to optical oscillators which are
treated in adiabatic approximation. First, various sizes of nonlinear cluster
embedded in an infinite linear chain are considered. The initial excitation is
applied either at the end-site or at the middle-site of the cluster. In both
the cases we obtain two kinds of transition: (i) a cluster-trapping transition
and (ii) a self-trapping transition. The dynamics of the quasiparticle with the
end-site initial excitation are found to exhibit, (i) a sharp self-trapping
transition, (ii) an amplitude-transition in the site-probabilities and (iii)
propagating soliton-like waves in large clusters. Ballistic propagation is
observed in random nonlinear systems. The effect of nonlinear impurities on the
superdiffusive behavior of random-dimer model is also studied.Comment: 16 pages, REVTEX, 9 figures available upon request, To appear in
Physical Review
Resonance Effects in the Nonadiabatic Nonlinear Quantum Dimer
The quantum nonlinear dimer consisting of an electron shuttling between the
two sites and in weak interaction with vibrations, is studied numerically under
the application of a DC electric field. A field-induced resonance phenomenon
between the vibrations and the electronic oscillations is found to influence
the electronic transport greatly. For initially delocalization of the electron,
the resonance has the effect of a dramatic increase in the transport. Nonlinear
frequency mixing is identified as the main mechanism that influences transport.
A characterization of the frequency spectrum is also presented.Comment: 7 pages, 6 figure
Quantitative analysis of regulatory flexibility under changing environmental conditions
The circadian clock controls 24-h rhythms in many biological processes, allowing appropriate timing of biological rhythms relative to dawn and dusk. Known clock circuits include multiple, interlocked feedback loops. Theory suggested that multiple loops contribute the flexibility for molecular rhythms to track multiple phases of the external cycle. Clear dawn- and dusk-tracking rhythms illustrate the flexibility of timing in Ipomoea nil. Molecular clock components in Arabidopsis thaliana showed complex, photoperiod-dependent regulation, which was analysed by comparison with three contrasting models. A simple, quantitative measure, Dusk Sensitivity, was introduced to compare the behaviour of clock models with varying loop complexity. Evening-expressed clock genes showed photoperiod-dependent dusk sensitivity, as predicted by the three-loop model, whereas the one- and two-loop models tracked dawn and dusk, respectively. Output genes for starch degradation achieved dusk-tracking expression through light regulation, rather than a dusk-tracking rhythm. Model analysis predicted which biochemical processes could be manipulated to extend dusk tracking. Our results reveal how an operating principle of biological regulators applies specifically to the plant circadian clock
Bloch oscillations, Zener tunneling and Wannier-Stark ladders in the time-domain
We present a time-domain analysis of carrier dynamics in a semiconductor
superlattice with two minibands. Integration of the density-matrix equations of
motion reveals a number of new features: (i) for certain values of the applied
static electric field strong interband transitions occur; (ii) in static fields
the complex time-dependence of the density-matrix displays a sequence of stable
plateaus in the low field regime, and (iii) for applied fields with a periodic
time-dependence the dynamic response can be understood in terms of the
quasienergy spectra.Comment: 4 pages, 6 PostScript figures available from [email protected], REVTEX
3.
The oldest X-ray supernovae: X-ray emission from 1941C, 1959D, 1968D
We have studied the X-ray emission from four historical Type-II supernovae
(the newly-discovered 1941C in NGC 4631 and 1959D in NGC 7331; and 1968D, 1980K
in NGC 6946), using Chandra ACIS-S imaging. In particular, the first three are
the oldest ever found in the X-ray band, and provide constraints on the
properties of the stellar wind and circumstellar matter encountered by the
expanding shock at more advanced stages in the transition towards the remnant
phase. We estimate emitted luminosities ~ 5 x 10^{37} erg/s for SN 1941C, ~ a
few x 10^{37} erg/s for SN 1959D, ~ 2 x 10^{38} erg/s for SN 1968D, and ~ 4 x
10^{37} erg/s for SN 1980K, in the 0.3-8 keV band. X-ray spectral fits to SN
1968D suggest the presence of a harder component, possibly a power law with
photon index ~ 2, contributing ~ 10^{37} erg/s in the 2-10 keV band. We
speculate that it may be evidence of non-thermal emission from a Crab-like
young pulsar.Comment: 6 pages, accepted by ApJ. Revised version with a couple of added
references. Thanks to A. Kong and E. Schlegel for their comments. Credit to
Holt et al. (2003) for the X-ray discovery of SN 1968D, overlooked in other
recent catalog
Periodic features in the Dynamic Structure Factor of the Quasiperiodic Period-doubling Lattice
We present an exact real-space renormalization group (RSRG) method for
evaluating the dynamic structure factor of an infinite one-dimensional
quasiperiodic period-doubling (PD) lattice. We observe that for every normal
mode frequency of the chain, the dynamic structure factor always
exhibits periodicity with respect to the wave vector and the presence of
such periodicity even in absence of translational invariance in the system is
quite surprising. Our analysis shows that this periodicity in
actually indicates the presence of delocalized phonon modes in the PD chain.
The Brillouin Zones of the lattice are found to have a hierarchical structure
and the dispersion relation gives both the acoustic as well as optical
branches. The phonon dispersion curves have a nested structure and we have
shown that it is actually the superposition of the dispersion curves of an
infinite set of periodic lattices.Comment: 9 pages, 3 postscript figures, REVTeX, To appear in Phys. Rev. B (1
February 1998-I
Holstein polarons in a strong electric field: delocalized and stretched states
The coherent dynamics of a Holstein polaron in strong electric fields is
considered under different regimes. Using analytical and numerical analysis, we
show that even for small hopping constant and weak electron-phonon interaction,
the original discrete Wannier-Stark (WS) ladder electronic states are each
replaced by a semi-continuous band if a resonance condition is satisfied
between the phonon frequency and the ladder spacing. In this regime, the
original localized WS states can become {\em delocalized}, yielding both
`tunneling' and `stretched' polarons. The transport properties of such a system
would exhibit a modulation of the phonon replicas in typical tunneling
experiments. The modulation will reflect the complex spectra with
nearly-fractal structure of the semi-continuous band. In the off-resonance
regime, the WS ladder is strongly deformed, although the states are still
localized to a degree which depends on the detuning: Both the spacing between
the levels in the deformed ladder and the localization length of the resulting
eigenfunctions can be adjusted by the applied electric field. We also discuss
the regime beyond small hopping constant and weak coupling, and find an
interesting mapping to that limit via the Lang-Firsov transformation, which
allows one to extend the region of validity of the analysis.Comment: 10 pages, 13 figures, submitted to PR
Solution of the relativistic Dirac-Hulthen problem
The one-particle three-dimensional Dirac equation with spherical symmetry is
solved for the Hulthen potential. The s-wave relativistic energy spectrum and
two-component spinor wavefunctions are obtained analytically. Conforming to the
standard feature of the relativistic problem, the solution space splits into
two distinct subspaces depending on the sign of a fundamental parameter in the
problem. Unique and interesting properties of the energy spectrum are pointed
out and illustrated graphically for several values of the physical parameters.
The square integrable two-component wavefunctions are written in terms of the
Jacobi polynomials. The nonrelativistic limit reproduces the well-known
nonrelativistic energy spectrum and results in Schrodinger equation with a
"generalized" three-parameter Hulthen potential, which is the sum of the
original Hulthen potential and its square.Comment: 13 pages, 3 color figure
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