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.

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 $S(q,\omega)$ always exhibits periodicity with respect to the wave vector $q$ 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 $S(q,\omega)$ 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

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

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