Complexity analysis of Klein-Gordon single-particle systems

The Fisher-Shannon complexity is used to quantitatively estimate the contribution of relativistic effects to on the internal disorder of Klein-Gordon single-particle Coulomb systems which is manifest in the rich variety of three-dimensional geometries of its corresponding quantum-mechanical probability density. It is observed that, contrary to the non-relativistic case, the Fisher-Shannon complexity of these relativistic systems does depend on the potential strength (nuclear charge). This is numerically illustrated for pionic atoms. Moreover, its variation with the quantum numbers (n, l, m) is analysed in various ground and excited states. It is found that the relativistic effects enhance when n and/or l are decreasing.Comment: 4 pages, 3 figures, Accepted in EPL (Europhysics Letters

Rapid topography mapping of scalar fields: Large molecular clusters

The following article appeared in Journal of Chemical Physics 137.7 (2012): 074116 and may be found at http://scitation.aip.org/content/aip/journal/jcp/137/7/10.1063/1.4746243An efficient and rapid algorithm for topography mapping of scalar fields, molecular electron density (MED) and molecular electrostatic potential (MESP) is presented. The highlight of the work is the use of fast function evaluation by Deformed-atoms-in-molecules (DAM) method. The DAM method provides very rapid as well as sufficiently accurate function and gradient evaluation. For mapping the topography of large systems, the molecular tailoring approach (MTA) is invoked. This new code is tested out for mapping the MED and MESP critical points (CP's) of small systems. It is further applied to large molecular clusters viz. (H 2O) 25, (C 6H 6) 8 and also to a unit cell of valine crystal at MP26-31G(d) level of theory. The completeness of the topography is checked by extensive search as well as applying the Poincaré-Hopf relation. The results obtained show that the DAM method in combination with MTA provides a rapid and efficient route for mapping the topography of large molecular systemsAuthors thank the Center for Development of Advanced Computing (C-DAC), Pune for financial and computational support. S.R.G. is grateful to the Department of Science and Technology (DST) for the award of J. C. Bose National Fellowship. R. López acknowledges partial funding from the CAM (S2009_PPQ-1545, LIQUORGAS) and MICINN (CTQ2010-19232). Authors are also thankful to Dr. Graeme M. Day, University of Cambridge, for providing the coordinates of unit cell of valine crystal and to Dr. V. Subramanian, CLRI, Chennai for providing some test run

Enabling rapid and accurate construction of CCSD(T)-level potential energy surface of large molecules using molecular tailoring approach

The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of efficient construction of such a PES employing the molecular tailoring approach (MTA) on off-the-shelf hardware. The full calculation (FC) as well as MTA energies at CCSD(T)/aug-cc-pVTZ level for three test molecules, viz. acetylacetone, N-methyacetamide, and tropolone are reported. All the MTA energies are in excellent agreement with their FC counterparts (typical error being sub-millihartree) with a time advantage factor of 3 to 5. The energy barrier from the ground- to transition-state is accurately captured. Further, the accuracy and efficiency of the MTA method for estimating energy gradients at CCSD(T) level are demonstrated. This work brings out the possibility of the construction of PES for large molecules using MTA with the computational economy at a high level of theory and/or basis set

Free expansion of impenetrable bosons on one-dimensional optical lattices

We review recent exact results for the free expansion of impenetrable bosons on one-dimensional lattices, after switching off a confining potential. When the system is initially in a superfluid state, far from the regime in which the Mott-insulator appears in the middle of the trap, the momentum distribution of the expanding bosons rapidly approaches the momentum distribution of noninteracting fermions. Remarkably, no loss in coherence is observed in the system as reflected by a large occupation of the lowest eigenstate of the one-particle density matrix. In the opposite limit, when the initial system is a pure Mott insulator with one particle per lattice site, the expansion leads to the emergence of quasicondensates at finite momentum. In this case, one-particle correlations like the ones shown to be universal in the equilibrium case develop in the system. We show that the out-of-equilibrium behavior of the Shannon information entropy in momentum space, and its contrast with the one of noninteracting fermions, allows to differentiate the two different regimes of interest. It also helps in understanding the crossover between them.Comment: 21 pages, 14 figures, invited brief revie

Quantum-information entropies for highly excited states of single-particle systems with power-type potentials

The asymptotics of the Boltzmann-Shannon information entropy as well as the Renyi entropy for the quantum probability density of a single-particle system with a confining (i.e., bounded below) power-type potential V(x)=x^2k with k∈N and x∈R, is investigated in the position and momentum spaces within the semiclassical (WKB) approximation. It is found that for highly excited states both physical entropies, as well as their sum, have a logarithmic dependence on its quantum number not only when k=1 (harmonic oscillator), but also for any fixed k. As a by-product, the extremal case k→∞ (the infinite well potential) is also rigorously analyzed. It is shown that not only the position-space entropy has the same constant value for all quantum states, which is a known result, but also that the momentum-space entropy is constant for highly excited states

1,3-Dipolar reactions for the synthesis of new substituted isoxazolidines and isoxazoles

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Configuration Complexities of Hydrogenic Atoms

The Fisher-Shannon and Cramer-Rao information measures, and the LMC-like or shape complexity (i.e., the disequilibrium times the Shannon entropic power) of hydrogenic stationary states are investigated in both position and momentum spaces. First, it is shown that not only the Fisher information and the variance (then, the Cramer-Rao measure) but also the disequilibrium associated to the quantum-mechanical probability density can be explicitly expressed in terms of the three quantum numbers (n, l, m) of the corresponding state. Second, the three composite measures mentioned above are analytically, numerically and physically discussed for both ground and excited states. It is observed, in particular, that these configuration complexities do not depend on the nuclear charge Z. Moreover, the Fisher-Shannon measure is shown to quadratically depend on the principal quantum number n. Finally, sharp upper bounds to the Fisher-Shannon measure and the shape complexity of a general hydrogenic orbital are given in terms of the quantum numbers.Comment: 22 pages, 7 figures, accepted i

First narrow-band search for continuous gravitational waves from known pulsars in advanced detector data

Spinning neutron stars asymmetric with respect to their rotation axis are potential sources of continuous gravitational waves for ground-based interferometric detectors. In the case of known pulsars a fully coherent search, based on matched filtering, which uses the position and rotational parameters obtained from electromagnetic observations, can be carried out. Matched filtering maximizes the signalto- noise (SNR) ratio, but a large sensitivity loss is expected in case of even a very small mismatch between the assumed and the true signal parameters. For this reason, narrow-band analysis methods have been developed, allowing a fully coherent search for gravitational waves from known pulsars over a fraction of a hertz and several spin-down values. In this paper we describe a narrow-band search of 11 pulsars using data from Advanced LIGO’s first observing run. Although we have found several initial outliers, further studies show no significant evidence for the presence of a gravitational wave signal. Finally, we have placed upper limits on the signal strain amplitude lower than the spin-down limit for 5 of the 11 targets over the bands searched; in the case of J1813-1749 the spin-down limit has been beaten for the first time. For an additional 3 targets, the median upper limit across the search bands is below the spin-down limit. This is the most sensitive narrow-band search for continuous gravitational waves carried out so far

Kinetic energy bounds for particles confined in spherically-symmetric traps with non-standard dimensions

The kinetic energy of non-relativistic single-particle systems with arbitrary D-dimensional central potentials is found to be bounded from below by means of the orbital hyperangular quantum number, the dimensionality and some radial and logarithmic expectation values of the form langrkrang and langrk (ln r)mrang. Beyond the intrinsic physico-mathematical interest of this problem, we want to contribute to the current development of the theory of independent particles confined in spherically symmetric traps with non-standard dimensions. The latter has been motivated by the recent experimental achievements of the evaporative cooling of dilute (i.e. almost non-interacting) fermions in magnetic traps.We are very grateful for partial support from Junta de Andalucía (under the grants FQM-0207 and FQM-481), Ministerio de Educación y Ciencia (under the project FIS2005-00973), and the European Research Network NeCCA (under the project INTAS-03-51-6637). RGF acknowledges the support of Junta de Andalucía under the program of Retorno de Investigadores a Centros de Investigación Andaluces, and PSM the support of Ministerio de Educación y Ciencia under the program FPU