Non-Orthogonal Density Matrix Perturbation Theory

Density matrix perturbation theory [Phys. Rev. Lett. Vol. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of response properties [Phys. Rev. Lett. Vol. 92, 193002 (2004)]. In this article, we generalize density matrix perturbation theory to include properties computed with a perturbation dependent non-orthogonal basis. Such properties include analytic derivatives of the energy with respect to nuclear displacement, as well as magnetic response computed with a field dependent basis. The non-orthogonal density matrix perturbation theory is developed in the context of recursive purification methods, which are briefly reviewed.Comment: 8 pages, 2 figure

Neutrino Mixings in SO(10) with Type II Seesaw and theta_{13}

We analyze a class of supersymmetric SO(10) grand unified theories with type II seesaw for neutrino masses, where the contribution to PMNS matrix from the neutrino sector has an exact tri-bi-maximal (TBM) form, dictated by a broken S_4 symmetry. The Higgs fields that determine the fermion masses are two 10 fields and one 126 field, with the latter simultaneously contributing to neutrino as well as charged fermion masses. Fitting charged fermion masses and the CKM mixings lead to corrections to the TBM mixing that determine the final PMNS matrix with the predictions theta_{13} ~ 4-6 degrees and the Dirac CP phase to be between -10 and +15 degrees. We also show correlations between various mixing angles which can be used to test the model.Comment: 16 pages, 4 figures, 2 tables; typos corrected in Eq. (4) and Table I

Resonant Absorption in the AGN spectra emerging from photoionized gas: differences between steep and flat ionizing continua

We present photoionization models accounting for both photoelectric and resonant absorption. Resonance absorption lines from C, O, Ne, Mg, Si S and Fe between 0.1 and 10 keV are treated. In particular we consider the complex of almost 60 strong Fe L absorption lines around 1 keV. We calculate profiles, intensities and equivalent widths of each line, considering both Doppler and natural broadening mechanisms. Doppler broadening includes a term accounting for turbulence of the gas along the line of sight. We computed spectra transmitted by gas illuminated by drastically different ionizing continua and compared them to spectra observed in flat X-ray spectrum, broad optical emission line type 1 AGN, and steep X-ray spectrum, narrow optical emission line type 1 AGN. We show that the $\sim 1$ keV absorption feature observed in moderate resolution X-ray spectra of several Narrow Line Seyfert 1 galaxies can be explained by photoionization models, taking into account for resonance absorption, without requiring relativistic outflowing velocities of the gas, if the physical properties of these absorbers are close to those found in flat X-ray spectrum Seyfert 1 galaxies.Comment: 22 pages, 10 figures. Accepted for publication on Ap

Time-reversible Born-Oppenheimer molecular dynamics

We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a time-reversible adiabatic propagation of the electronic degrees of freedom is possible despite the non-linearity and incompleteness of the self-consistent field procedure. Time-reversal symmetry excludes a systematic long-term energy drift for a microcanonical ensemble and the number of self-consistency cycles can be kept low (often only 2-4 cycles per nuclear time step) thanks to a good initial guess given by the adiabatic propagation of the electronic degrees of freedom. The time-reversible Born-Oppenheimer molecular dynamics scheme therefore combines a low computational cost with a physically correct time-reversible representation of the dynamics, which preserves a detailed balance between propagation forwards and backwards in time.Comment: 4 pages, 4 figure

X-ray imaging of the Seyfert 2 galaxy Circinus with Chandra

We present results from the zeroth-order imaging of a Chandra HETGS observation of the nearby Seyfert 2 galaxy Circinus. Twelve X-ray sources were detected in the ACIS-S image of the galaxy, embedded in diffuse X-ray emission. The latter shows a prominent (~18arcsec) soft ``plume'' in the N-W direction, coincident with the [OIII] ionization cone. The radial profiles of the brightest X-ray source at various energies are consistent with an unresolved (FWHM ~0.8arcsec) component, which we identify as the active nucleus, plus two extended components with FWHMs ~ 2.3arcsec and 18arcsec, respectively. In a radius of 3arcsec, the nucleus contributes roughly the same flux as the extended components at the softest energies (< 2 keV). However, at harder energies (> 2 keV), the contribution of the nucleus is dominant. The zeroth-order ACIS spectrum of the nucleus exhibits emission lines at both soft and hard X-rays, including a prominent Fe Kalpha line at 6.4 keV, showing that most of the X-ray lines previously detected with ASCA originate in a compact region (<15 pc). Based on its X-ray spectrum, we argue that the 2.3arcsec extended component is scattered nuclear radiation from nearby ionized gas. The large-scale extended component includes the emission from the N-W plume and possibly from the outer starburst ring.Comment: Figure 1 in color. ApJ Letters, in pres