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

On the Tidal Dissipation of Obliquity

We investigate tidal dissipation of obliquity in hot Jupiters. Assuming an initial random orientation of obliquity and parameters relevant to the observed population, the obliquity of hot Jupiters does not evolve to purely aligned systems. In fact, the obliquity evolves to either prograde, retrograde or 90^{o} orbits where the torque due to tidal perturbations vanishes. This distribution is incompatible with observations which show that hot jupiters around cool stars are generally aligned. This calls into question the viability of tidal dissipation as the mechanism for obliquity alignment of hot Jupiters around cool stars.Comment: 6 pages, 4 figures, accepted at ApJ

Thermalization and temperature distribution in a driven ion chain

We study thermalization and non-equilibrium dynamics in a dissipative quantum many-body system -- a chain of ions with two points of the chain driven by thermal bath under different temperature. Instead of a simple linear temperature gradient as one expects from the classical heat diffusion process, the temperature distribution in the ion chain shows surprisingly rich patterns, which depend on the ion coupling rate to the bath, the location of the driven ions, and the dissipation rates of the other ions in the chain. Through simulation of the temperature evolution, we show that these unusual temperature distribution patterns in the ion chain can be quantitatively tested in experiments within a realistic time scale.Comment: 5 pages, 5 figure

Toward a Deterministic Model of Planetary Formation VII: Eccentricity Distribution of Gas Giants

The ubiquity of planets and diversity of planetary systems reveal planet formation encompass many complex and competing processes. In this series of papers, we develop and upgrade a population synthesis model as a tool to identify the dominant physical effects and to calibrate the range of physical conditions. Recent planet searches leads to the discovery of many multiple-planet systems. Any theoretical models of their origins must take into account dynamical interaction between emerging protoplanets. Here, we introduce a prescription to approximate the close encounters between multiple planets. We apply this method to simulate the growth, migration, and dynamical interaction of planetary systems. Our models show that in relatively massive disks, several gas giants and rocky/icy planets emerge, migrate, and undergo dynamical instability. Secular perturbation between planets leads to orbital crossings, eccentricity excitation, and planetary ejection. In disks with modest masses, two or less gas giants form with multiple super-Earths. Orbital stability in these systems is generally maintained and they retain the kinematic structure after gas in their natal disks is depleted. These results reproduce the observed planetary mass-eccentricity and semimajor axis-eccentricity correlations. They also suggest that emerging gas giants can scatter residual cores to the outer disk regions. Subsequent in situ gas accretion onto these cores can lead to the formation of distant (> 30AU) gas giants with nearly circular orbits.Comment: 54 pages, 14 Figures; accepted for publication in Astrophysical Journa

Governance of Dual-Use Technologies: Theory and Practice

The term dual-use characterizes technologies that can have both military and civilian applications. What is the state of current efforts to control the spread of these powerful technologies—nuclear, biological, cyber—that can simultaneously advance social and economic well-being and also be harnessed for hostile purposes? What have previous efforts to govern, for example, nuclear and biological weapons taught us about the potential for the control of these dual-use technologies? What are the implications for governance when the range of actors who could cause harm with these technologies include not just national governments but also non-state actors like terrorists? These are some of the questions addressed by Governance of Dual-Use Technologies: Theory and Practice, the new publication released today by the Global Nuclear Future Initiative of the American Academy of Arts and Sciences. The publication's editor is Elisa D. Harris, Senior Research Scholar, Center for International Security Studies, University of Maryland School of Public Affairs. Governance of Dual-Use Technologies examines the similarities and differences between the strategies used for the control of nuclear technologies and those proposed for biotechnology and information technology. The publication makes clear the challenges concomitant with dual-use governance. For example, general agreement exists internationally on the need to restrict access to technologies enabling the development of nuclear weapons. However, no similar consensus exists in the bio and information technology domains. The publication also explores the limitations of military measures like deterrence, defense, and reprisal in preventing globally available biological and information technologies from being misused. Some of the other questions explored by the publication include: What types of governance measures for these dual-use technologies have already been adopted? What objectives have those measures sought to achieve? How have the technical characteristics of the technology affected governance prospects? What have been the primary obstacles to effective governance, and what gaps exist in the current governance regime? Are further governance measures feasible? In addition to a preface from Global Nuclear Future Initiative Co-Director Robert Rosner (University of Chicago) and an introduction and conclusion from Elisa Harris, Governance of Dual-Use Technologiesincludes:On the Regulation of Dual-Use Nuclear Technology by James M. Acton (Carnegie Endowment for International Peace)Dual-Use Threats: The Case of Biotechnology by Elisa D. Harris (University of Maryland)Governance of Information Technology and Cyber Weapons by Herbert Lin (Stanford University

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

Identification of Optimal Locations for Sampling Ground Water for Pesticides in the Mississippi Delta Region of Eastern Arkansas

Concerns about the presence of pesticides in the Mississippi River Valley alluvial aquifer in the Arkansas Delta have generated the need to develop a map of ground water vulnerability for this region comprised of approximately 10 million acres. Based on the availability of digital data and the scale of this study. we used a modified Pesticide DRASTIC model in a GRASS GIS environment to identify areas that were physically more sensitive to pesticide contamination than other areas within the Delta. Spatial distribution of pesticide loading was estimated from pesticide application rates in different crops and crop distribution map interpreted from satellite imagery. Relative ground water vulnerability index was expressed as a product of aquifer sensitivity index and pesticide loading index. The resulting map showing the spatial distribution of relative ground water vulnerability index values was intended for use in selecting optimal locations for sampling ground water for pesticides in the Arkansas Delta and for aid in implementing the Arkansas Agricultural Chemical Ground-Water Management Plan. The most sensitive areas in the Delta are distributed mostly along major streams where a combination of shallow depth to ground water, thin confining unit, permeable soils, and high recharge rate usually prevails. It is also in many of these areas where large acres of crops are grown, and pesticides are used. Consequently, many areas along major streams are also most vulnerable. These vulnerable areas may be targeted by planners and governmental agencies for further detailed evaluation. Uncertainties in the methodology and mapped input data, plus the dynamic nature of model factors, require continued and improved efforts in ground water vulnerability assessment for the Arkansas Delta

Remark on approximation in the calculation of the primordial spectrum generated during inflation

We re-examine approximations in the analytical calculation of the primordial spectrum of cosmological perturbation produced during inflation. Taking two inflation models (chaotic inflation and natural inflation) as examples, we numerically verify the accuracy of these approximations.Comment: 10 pages, 6 figures, to appear in PR