Using molecular similarity to construct accurate semiempirical electron structure theories

Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules, large or small. This molecular similarity is exploited in semiempirical methods, which couple simple electronic structure theories with parameters for the transferable characteristics of functional groups. We propse that high-level calculations on small molecules provide a rich source of parametrization data. In principle, we can select a functional group, generate a large amount of ab initio data on the group in various small-molecule environments, and "mine" this data to build a sophisticated model for the group's behavior in large molecules. This work details such a model for electron correlation: a semiempirical, subsystem-based correlation functional that predicts a subsystem's two-electron density as a functional of its one-electron density. This model is demonstrated on two small systems: chains of linear, minimal-basis (H-H)5, treated as a sum of four overlapping (H-H)2 subsystems; and the aldehyde group of a set of HOC-R molecules. The results provide an initial demonstration of the feasibility of this approach.Comment: The following article appeared in the Journal of Chemical Physics, 121 (12), 5635-5645 (2004) and may be found at http://jcp.aip.org

A Thousand and One Nova Outbursts

Multicycle nova evolution models have been calculated over the past twenty years, the number being limited by numerical constraints. Here we present a long-term evolution code that enables a continuous calculation through an unlimited number of nova cycles for an unlimited evolution time, even up to (or exceeding) a Hubble time. Starting with two sets of the three independent nova parameters -- the white dwarf mass, the temperature of its isothermal core, and the rate of mass transfer on to it -- we have followed the evolution of two models, with initial masses of 1 and 0.65 solar masses, accretion rates (constant throughout each calculation) of 1e-11 and 1e-9 solar-masses/yr, and relatively high initial temperatures (as they are likely to be at the onset of the outburst phase), through over 1000 and over 3000 cycles, respectively. The results show that although on the short-term consecutive outbursts are almost identical, on the long-term scale the characteristics change. This is mainly due to the changing core temperature, which decreases very similarly to that of a cooling white dwarf for a time, but at a slower rate thereafter. As the white dwarf's mass continually decreases, since both models lose more mass than they accrete, the central pressure decreases accordingly. The outbursts on the massive white dwarf change gradually from fast to moderately fast, and the other characteristics (velocity, abundance ratios, isotopic ratios) change, too. Very slowly, a steady state is reached, where all characteristics, both in quiescence and in outburst, remain almost constant. For the less massive white dwarf accreting at a high rate, outbursts are similar throughout the evolution.Comment: To be published in MNRA

Quantum lithography by coherent control of classical light pulses

The smallest spot in optical lithography and microscopy is generally limited by diffraction. Quantum lithography, which utilizes interference between groups of N entangled photons, was recently proposed to beat the diffraction limit by a factor N. Here we propose a simple method to obtain N photons interference with classical pulses that excite a narrow multiphoton transition, thus shifting the "quantum weight" from the electromagnetic field to the lithographic material. We show how a practical complete lithographic scheme can be developed and demonstrate the underlying principles experimentally by two-photon interference in atomic Rubidium, to obtain focal spots that beat the diffraction limit by a factor of 2.Comment: 6 pages, 4 figures, Submitted to Opt. Expres

WISeREP - An Interactive Supernova Data Repository

We have entered an era of massive data sets in astronomy. In particular, the number of supernova (SN) discoveries and classifications has substantially increased over the years from few tens to thousands per year. It is no longer the case that observations of a few prototypical events encapsulate most spectroscopic information about SNe, motivating the development of modern tools to collect, archive, organize and distribute spectra in general, and SN spectra in particular. For this reason we have developed the Weizmann Interactive Supernova data REPository - WISeREP - an SQL-based database (DB) with an interactive web-based graphical interface. The system serves as an archive of high quality SN spectra, including both historical (legacy) data as well as data that is accumulated by ongoing modern programs. The archive provides information about objects, their spectra, and related meta-data. Utilizing interactive plots, we provide a graphical interface to visualize data, perform line identification of the major relevant species, determine object redshifts, classify SNe and measure expansion velocities. Guest users may view and download spectra or other data that have been placed in the public domain. Registered users may also view and download data that are proprietary to specific programs with which they are associated. The DB currently holds >8000 spectra, of which >5000 are public; the latter include published spectra from the Palomar Transient Factory, all of the SUSPECT archive, the Caltech-Core-Collapse Program, the CfA SN spectra archive and published spectra from the UC Berkeley SNDB repository. It offers an efficient and convenient way to archive data and share it with colleagues, and we expect that data stored in this way will be easy to access, increasing its visibility, usefulness and scientific impact.Comment: To be published in PASP. WISeREP: http://www.weizmann.ac.il/astrophysics/wiserep

Quantum critical origin of the superconducting dome in SrTiO3_3

We investigate the origin of superconductivity in doped SrTiO$_3$ (STO) using a combination of density functional and strong coupling theories within the framework of quantum criticality. Our density functional calculations of the ferroelectric soft mode frequency as a function of doping reveal a crossover from quantum paraelectric to ferroelectric behavior at a doping level coincident with the experimentally observed top of the superconducting dome. Based on this finding, we explore a model in which the superconductivity in STO is enabled by its proximity to the ferroelectric quantum critical point and the soft mode fluctuations provide the pairing interaction on introduction of carriers. Within our model, the low doping limit of the superconducting dome is explained by the emergence of the Fermi surface, and the high doping limit by departure from the quantum critical regime. We predict that the highest critical temperature will increase and shift to lower carrier doping with increasing $^{18}$O isotope substitution, a scenario that is experimentally verifiable.Comment: 4 pages + supplemental, 3 + 2 figure

Ghost imaging with a single detector

We experimentally demonstrate pseudothermal ghost imaging and ghost diffraction using only a single single-pixel detector. We achieve this by replacing the high resolution detector of the reference beam with a computation of the propagating field, following a recent proposal by Shapiro [J. H. Shapiro, arXiv:0807.2614 (2008)]. Since only a single detector is used, this provides an experimental evidence that pseudothermal ghost imaging does not rely on non-local quantum correlations. In addition, we show the depth-resolving capability of this ghost imaging technique.Comment: See video at http://www.weizmann.ac.il/home/feori/Misc.html Comments are welcom