Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion and Selected Inversion

We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating the charge density, the total energy, the Helmholtz free energy and the atomic forces (including both the Hellman-Feynman force and the Pulay force) without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham eigenvalues. The advantage of using PEXSI is that it has a much lower computational complexity than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEXSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEXSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundreds. Both the wall clock time and the memory requirement of PEXSI is modest. This makes it even possible to perform Kohn-Sham DFT calculations for 10,000-atom nanotubes with a sequential implementation of the selected inversion algorithm. We also perform an accurate geometry optimization calculation on a truncated (8,0) boron-nitride nanotube system containing 1024 atoms. Numerical results indicate that the use of PEXSI does not lead to loss of accuracy required in a practical DFT calculation

Green's function for the Relativistic Coulomb System via Sum Over Perturbation Series

We evaluate the Green's function of the D-dimensional relativistic Coulomb system via sum over perturbation series which is obtained by expanding the exponential containing the potential term $V({\bf x)}$ in the path integral into a power series. The energy spectra and wave functions are extracted from the resulting amplitude.Comment: 13 pages, ReVTeX, no figure

Polarization and ellipticity of high-order harmonics from aligned molecules generated by linearly polarized intense laser pulses

We present theoretical calculations for polarization and ellipticity of high-order harmonics from aligned N$_2$, CO$_2$, and O$_2$ molecules generated by linearly polarized lasers. Within the rescattering model, the two polarization amplitudes of the harmonics are determined by the photo-recombination amplitudes for photons emitted parallel and perpendicular to the direction of the {\em same} returning electron wave packet. Our results show clear species-dependent polarization states, in excellent agreement with experiments. We further note that the measured polarization ellipse of the harmonic furnishes the needed parameters for a "complete" experiment in molecules.Comment: 4 pages, 4 figure

Tidal Barrier and the Asymptotic Mass of Proto Gas-Giant Planets

Extrasolar planets found with radial velocity surveys have masses ranging from several Earth to several Jupiter masses. While mass accretion onto protoplanetary cores in weak-line T-Tauri disks may eventually be quenched by a global depletion of gas, such a mechanism is unlikely to have stalled the growth of some known planetary systems which contain relatively low-mass and close-in planets along with more massive and longer period companions. Here, we suggest a potential solution for this conundrum. In general, supersonic infall of surrounding gas onto a protoplanet is only possible interior to both of its Bondi and Roche radii. At a critical mass, a protoplanet's Bondi and Roche radii are equal to the disk thickness. Above this mass, the protoplanets' tidal perturbation induces the formation of a gap. Although the disk gas may continue to diffuse into the gap, the azimuthal flux across the protoplanets' Roche lobe is quenched. Using two different schemes, we present the results of numerical simulations and analysis to show that the accretion rate increases rapidly with the ratio of the protoplanet's Roche to Bondi radii or equivalently to the disk thickness. In regions with low geometric aspect ratios, gas accretion is quenched with relatively low protoplanetary masses. This effect is important for determining the gas-giant planets' mass function, the distribution of their masses within multiple planet systems around solar type stars, and for suppressing the emergence of gas-giants around low mass stars

The Angular Clustering of WISE-Selected AGN: Different Haloes for Obscured and Unobscured AGN

We calculate the angular correlation function for a sample of 170,000 AGN extracted from the Wide-field Infrared Survey Explorer (WISE) catalog, selected to have red mid-IR colors (W1 - W2 > 0.8) and 4.6 micron flux densities brighter than 0.14 mJy). The sample is expected to be >90% reliable at identifying AGN, and to have a mean redshift of z=1.1. In total, the angular clustering of WISE-AGN is roughly similar to that of optical AGN. We cross-match these objects with the photometric SDSS catalog and distinguish obscured sources with (r - W2) > 6 from bluer, unobscured AGN. Obscured sources present a higher clustering signal than unobscured sources. Since the host galaxy morphologies of obscured AGN are not typical red sequence elliptical galaxies and show disks in many cases, it is unlikely that the increased clustering strength of the obscured population is driven by a host galaxy segregation bias. By using relatively complete redshift distributions from the COSMOS survey, we find obscured sources at mean redshift z=0.9 have a bias of b = 2.9 \pm 0.6 and are hosted in dark matter halos with a typical mass of log(M/M_odot)~13.5. In contrast, unobscured AGN at z~1.1 have a bias of b = 1.6 \pm 0.6 and inhabit halos of log(M/M_odot)~12.4. These findings suggest that obscured AGN inhabit denser environments than unobscured AGN, and are difficult to reconcile with the simplest AGN unification models, where obscuration is driven solely by orientation.Comment: Accepted for publication in ApJ. 13 pages, 15 figure

Thermal performance and energy savings of white and sedum-tray garden roof: A case study in a Chongqing office building

This study presents the experimental measurement of the energy consumption of three top-floor air-conditioned rooms in a typical office building in Chongqing, which is a mountainous city in the hot-summer and cold-winter zone of China, to examine the energy performance of white and sedum-tray garden roofs. The energy consumption of the three rooms was measured from September 2014 to September 2015 by monitoring the energy performance (temperature distributions of the roofs, evaporation, heat fluxes, and energy consumption) and indoor air temperature. The rooms had the same construction and appliances, except that one roof top was black, one was white, and one had a sedum-tray garden roof. This study references the International Performance Measurement and Verification Protocol (IPMVP) to calculate and compare the energy savings of the three kinds of roofs. The results indicate that the energy savings ratios of the rooms with the sedum-tray garden roof and with the white roof were 25.0% and 20.5%, respectively, as compared with the black-roofed room, in the summer; by contrast, the energy savings ratios were −9.9% and −2.7%, respectively, in the winter. Furthermore, Annual conditioning energy savings of white roof (3.9 kWh/m2) were 1.6 times the energy savings for the sedum-tray garden roof. It is evident that white roof is a preferable choice for office buildings in Chongqing. Additionally, The white roof had a reflectance of 0.58 after natural aging owing to the serious air pollution worsened its thermal performance, and the energy savings reduced by 0.033 kWh/m2·d. Evaporation was also identified to have a significant effect on the energy savings of the sedum-tray garden roof

Probing molecular frame photoionization via laser generated high-order harmonics from aligned molecules

Present photoionization experiments cannot measure molecular frame photoelectron angular distributions (MFPAD) from the outermost valence electrons of molecules. We show that details of the MFPAD can be retrieved with high-order harmonics generated by infrared lasers from aligned molecules. Using accurately calculated photoionization transition dipole moments for fixed-in-space molecules, we show that the dependence of the magnitude and phase of the high-order harmonics on the alignment angle of the molecules observed in recent experiments can be quantitatively reproduced. This result provides the needed theoretical basis for ultrafast dynamic chemical imaging using infrared laser pulses.Comment: 5 pages, 4 figure

Path integral for a relativistic Aharonov-Bohm-Coulomb system

The path integral for the relativistic spinless Aharonov-Bohm-Coulomb system is solved, and the energy spectra are extracted from the resulting amplitude.Comment: 6 pages, Revte