The limitations of Slater's element-dependent exchange functional from analytic density functional theory

Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional theory, is reviewed. Variational fitting can be extended to the resolution of identity method,where variationality then refers to the error in each two electron integral and not to the total energy. It is proposed that the appropriate fitting functions be charge neutral and that all ab initio energies be evaluated using two-center fits of the two-electron integrals. The SR method has its root in the Slater's Xalpha method and permits an arbitrary scaling of the Slater-Gaspar-Kohn-Sham exchange-correlation potential around each atom in the system. Of several ways of choosing the scaling factors (Slater's exchange parameters), two most obvious are the Hartree-Fock (HF), alpha_HF, values and the exact atomic, alpha_EA, values. The performance of this simple analytic model with both sets for atomization energies of G2 set of 148 molecules is better than the local density approximation or the HF theory, although the errors in atomization energy are larger than the target chemical accuracy. To improve peformance for atomization energies, the SR method is reparametrized to give atomization energies of 148 molecules to be comparbale to those obtained by one of the most widely used generalized gradient approximations. The mean absolute error in ionization potentials of 49 atoms and molecules is about 0.5 eV and that in bond distances of 27 molecules is about 0.02 Angstrom. The overall good performance of the computationally efficient SR method using any reasonable set of alpha values makes it a promising method for study of large systems.Comment: 33 pages, Uses RevTex, to appear in The Journal of Chemical Physic

The Corralitos Observatory program for the detection of lunar transient phenomena

This is a final report on the establishment, observing procedures, and observational results of a survey program for the detection of lunar transient phenomena (LTP's) by electro-optical image conversion means. For survey, a unique detection system with an image orthicon was used as the primary element in conjunction with a 24-in. f/20 Cassegrainian telescope. Observations in three spectral ranges, with 6,466 man-hours of observing, were actually performed during the period from October 27, 1965, to April 26, 1972. Within this entire period, no color or feature change within the detection capabilities of the instrumentation was observed, either independently or in follow up of amateur LTP reports, with the exception of one general bluing and several localized bluings (probably ascribable to the effects of the terrestrial atmosphere) that were observed solely by the Corralitos system. A table is presented indicating amateur and professional reports of LTP's and the results of efforts to confirm these reports through the Corralitos system

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

Development of ion implantation techniques for microelectronics

Ion implantation process for fabricating active devices in high bandgap semiconductor materials for high temperature operatio

Modified dot-blot hybridization technique for filamentous fungi.

Colony hybridization (Grunstein & Hogness, 1975 Proc. Nat. Acad. Sci. USA 72:3961-3965) A allows the rapid screening of multiple strains for the presence or absence of particular DNA sequences

Teaching Tip: developing an intercollegiate Twitter forum to aid student exam study and the development of digital professionalism

#VetFinals has been developed as a novel online Twitter teaching event designed to support intercollegiate veterinary teaching using social media. Previous studies in other fields have suggested that Twitter use within universities may have benefits for undergraduate education. This “teaching tip” paper describes a project using Twitter to host online exam study sessions. The project has been a highly successful collaborative effort between the Royal Veterinary College and Nottingham Veterinary School in the UK. Over 4 years, the #VetFinals project has developed into a long-term, self-sustaining enterprise. This initiative provides a semi-structured means for student exam preparation with direct real-time input from a faculty member. It also creates a network of peers both horizontally across institutions and vertically throughout year groups. Based on similar initiatives in other disciplines, an anticipated outcome of this project was to contribute to student online professionalism. This could help address the veterinary community's recently highlighted problems with professional conduct and appropriate use of social media. Analysis of the success of this endeavor will be available in a future publication

Development of ion implantation techniques for microelectronics

Ion implantation forming of conducting layers and p-n junctions in gallium arsenide and silicon carbid

Fourier analyses of commensurability oscillations in Fibonacci lateral superlattices

Magnetotransport measurements have been performed on Fibonacci lateral superlattices (FLSLs) -- two-dimensional electron gases subjected to a weak potential modulation arranged in the Fibonacci sequence, LSLLSLS..., with L/S=tau (the golden ratio). Complicated commensurability oscillation (CO) is observed, which can be accounted for as a superposition of a series of COs each arising from a sinusoidal modulation representing the characteristic length scale of one of the self-similar generations in the Fibonacci sequence. Individual CO components can be separated out from the magnetoresistance trace by performing a numerical Fourier band-pass filter. From the analysis of the amplitude of a single-component CO thus extracted, the magnitude of the corresponding Fourier component in the potential modulation can be evaluated. By examining all the Fourier contents observed in the magnetoresistance trace, the profile of the modulated potential seen by the electrons can be reconstructed with some remaining ambiguity about the interrelation of the phase between different components.Comment: 11 pages, 10 figures, added references in Introduction, minor revision

Growth and Structure of Stochastic Sequences

We introduce a class of stochastic integer sequences. In these sequences, every element is a sum of two previous elements, at least one of which is chosen randomly. The interplay between randomness and memory underlying these sequences leads to a wide variety of behaviors ranging from stretched exponential to log-normal to algebraic growth. Interestingly, the set of all possible sequence values has an intricate structure.Comment: 4 pages, 4 figure

On Fourier integral transforms for qq-Fibonacci and qq-Lucas polynomials

We study in detail two families of $q$-Fibonacci polynomials and $q$-Lucas polynomials, which are defined by non-conventional three-term recurrences. They were recently introduced by Cigler and have been then employed by Cigler and Zeng to construct novel $q$-extensions of classical Hermite polynomials. We show that both of these $q$-polynomial families exhibit simple transformation properties with respect to the classical Fourier integral transform