Variational quantum Monte Carlo calculations for solid surfaces

Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and non-light elements with high accuracy. Here we report on the first variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the boundary condition for the simulation from a finite layer geometry, the Hamiltonian, including a nonlocal pseudopotential, is cast in a layer resolved form and evaluated with a two-dimensional Ewald summation technique. The exact cancellation of all Jellium contributions to the Hamiltonian is ensured. The many-body trial wave function consists of a Slater determinant with parameterized localized orbitals and a Jastrow factor with a common two-body term plus a new confinement term representing further variational freedom to take into account the existence of the surface. We present results for the ideal (110) surface of Galliumarsenide for different system sizes. With the optimized trial wave function, we determine some properties related to a solid surface to illustrate that VMC techniques provide standard results under full inclusion of many-body effects at solid surfaces.Comment: 9 pages with 2 figures (eps) included, Latex 2.09, uses REVTEX style, submitted to Phys. Rev.

Crossover from adiabatic to sudden interaction quenches in the Hubbard model: Prethermalization and nonequilibrium dynamics

The recent experimental implementation of condensed matter models in optical lattices has motivated research on their nonequilibrium behavior. Predictions on the dynamics of superconductors following a sudden quench of the pairing interaction have been made based on the effective BCS Hamiltonian; however, their experimental verification requires the preparation of a suitable excited state of the Hubbard model along a twofold constraint: (i) a sufficiently nonadiabatic ramping scheme is essential to excite the nonequilibrium dynamics, and (ii) overheating beyond the critical temperature of superconductivity must be avoided. For commonly discussed interaction ramps there is no clear separation of the corresponding energy scales. Here we show that the matching of both conditions is simplified by the intrinsic relaxation behavior of ultracold fermionic systems: For the particular example of a linear ramp we examine the transient regime of prethermalization [M. Moeckel and S. Kehrein, Phys. Rev. Lett. 100, 175702 (2008)] under the crossover from sudden to adiabatic switching using Keldysh perturbation theory. A real-time analysis of the momentum distribution exhibits a temporal separation of an early energy relaxation and its later thermalization by scattering events. For long but finite ramping times this separation can be large. In the prethermalization regime the momentum distribution resembles a zero temperature Fermi liquid as the energy inserted by the ramp remains located in high energy modes. Thus ultracold fermions prove robust to heating which simplifies the observation of nonequilibrium BCS dynamics in optical lattices.Comment: 27 pages, 8 figures Second version with small modifications in section

Knowledge and Prevention Practices Before Breast Cancer Diagnosis in a Cross-Sectional Study Among Survivors: Impact on Patients\u27 Involvement in the Decision Making Process

Disparities exist in breast cancer knowledge and education, which tend to influence symptom interpretation and decision to seek screening/care. The present project describes a cohort of women\u27s experiences, knowledge, and health behavior prior to and after a diagnosis of breast cancer. It also studies how knowledge and demographic factors are associated with level of involvement participants had in the treatment of their breast cancer. Women \u3e 18 years who have been diagnosed and treated for breast cancer within 10 years were recruited in Pittsburgh, PA, through the Healthy People Cohort Registry, a database of volunteers from the community, and Brooklyn, NY, through the American Cancer Society breast cancer survivor database. Subsequent to institutional ethics approval, a questionnaire was administered by mail and through an electronic interactive format. The study included 124 breast cancer survivors, one-quarter of whom were of African ancestry. Roughly half of the women indicated that their overall knowledge of breast cancer was limited before diagnosis; no significant association between overall knowledge before diagnosis and stage at diagnosis or an active role of the patient in treatment choices was observed. Two-third of the women reported using personal research on internet, books, and other media to increase knowledge on breast cancer after diagnosis; the improvement of knowledge was associated with an active role in therapy choice. White women\u27s self report of breast cancer knowledge prior to diagnosis was higher than that of women of African origin (p = 0.03); the latter experienced more delays in getting results about the diagnosis (p = 0.002), in starting treatment (p = 0.03), and in having treatment available at local facilities (p = 0.007) than white women. White women were more likely to improve their knowledge through their own research (p = 0.08) and through the contribution of their physician (p = 0.06) than women of African origin.There is still a need for addressing breast cancer knowledge among black women, and improvement in physician emotional support and in their contribution to the patient\u27s knowledge is necessary. These efforts may have a positive impact on breast cancer knowledge among black women in the US

Distributed-Pair Programming can work well and is not just Distributed Pair-Programming

Background: Distributed Pair Programming can be performed via screensharing or via a distributed IDE. The latter offers the freedom of concurrent editing (which may be helpful or damaging) and has even more awareness deficits than screen sharing. Objective: Characterize how competent distributed pair programmers may handle this additional freedom and these additional awareness deficits and characterize the impacts on the pair programming process. Method: A revelatory case study, based on direct observation of a single, highly competent distributed pair of industrial software developers during a 3-day collaboration. We use recordings of these sessions and conceptualize the phenomena seen. Results: 1. Skilled pairs may bridge the awareness deficits without visible obstruction of the overall process. 2. Skilled pairs may use the additional editing freedom in a useful limited fashion, resulting in potentially better fluency of the process than local pair programming. Conclusion: When applied skillfully in an appropriate context, distributed-pair programming can (not will!) work at least as well as local pair programming

Object Detection Through Exploration With A Foveated Visual Field

We present a foveated object detector (FOD) as a biologically-inspired alternative to the sliding window (SW) approach which is the dominant method of search in computer vision object detection. Similar to the human visual system, the FOD has higher resolution at the fovea and lower resolution at the visual periphery. Consequently, more computational resources are allocated at the fovea and relatively fewer at the periphery. The FOD processes the entire scene, uses retino-specific object detection classifiers to guide eye movements, aligns its fovea with regions of interest in the input image and integrates observations across multiple fixations. Our approach combines modern object detectors from computer vision with a recent model of peripheral pooling regions found at the V1 layer of the human visual system. We assessed various eye movement strategies on the PASCAL VOC 2007 dataset and show that the FOD performs on par with the SW detector while bringing significant computational cost savings.Comment: An extended version of this manuscript was published in PLOS Computational Biology (October 2017) at https://doi.org/10.1371/journal.pcbi.100574

Suppressed Magnetization at the Surfaces and Interfaces of Ferromagnetic Metallic Manganites

What happens to ferromagnetism at the surfaces and interfaces of manganites? With the competition between charge, spin, and orbital degrees of freedom, it is not surprising that the surface behavior may be profoundly different than that of the bulk. Using a powerful combination of two surface probes, tunneling and polarized x-ray interactions, this paper reviews our work on the nature of the electronic and magnetic states at manganite surfaces and interfaces. The general observation is that ferromagnetism is not the lowest energy state at the surface or interface, which results in a suppression or even loss of ferromagnetic order at the surface. Two cases will be discussed ranging from the surface of the quasi-2D bilayer manganite (La$_{2-2x}$Sr$_{1+2x}$Mn$_2$O$_7$) to the 3D Perovskite (La$_{2/3}$Sr$_{1/3}$MnO$_3$)/SrTiO$_3$ interface. For the bilayer manganite, that is, ferromagnetic and conducting in the bulk, these probes present clear evidence for an intrinsic insulating non-ferromagnetic surface layer atop adjacent subsurface layers that display the full bulk magnetization. This abrupt intrinsic magnetic interface is attributed to the weak inter-bilayer coupling native to these quasi-two-dimensional materials. This is in marked contrast to the non-layered manganite system (La$_{2/3}$Sr$_{1/3}$MnO$_3$/SrTiO$_3$), whose magnetization near the interface is less than half the bulk value at low temperatures and decreases with increasing temperature at a faster rate than the bulk.Comment: 15 pages, 13 figure

Anomalous superconducting state gap size versus Tc behavior in underdoped Bi_2Sr_2Ca_1-xDy_xCu_2O_8+d

We report angle-resolved photoemission spectroscopy measurements of the excitation gap in underdoped superconducting thin films of Bi_2Sr_2Ca_{1-x}Dy_xCu_2O_{8+d}. As Tc is reduced by a factor of 2 by underdoping, the superconducting state gap \Delta does not fall proportionally, but instead stays constant or increases slightly, in violation of the BCS mean-field theory result. The different doping dependences of \Delta and kT_c indicate that they represent different energy scales. The measurements also show that \Delta is highly anisotropic and consistent with a d_{x^2-y^2} order parameter, as in previous studies of samples with higher dopings. However, in these underdoped samples, the anisotropic gap persists well above T_c. The existence of a normal state gap is related to the failure of \Delta to scale with T_c in theoretical models that predict pairing without phase coherence above T_c.Comment: 10 pages, 4 postscript figures, revtex forma

HIPAD - A Hybrid Interior-Point Alternating Direction algorithm for knowledge-based SVM and feature selection

We consider classification tasks in the regime of scarce labeled training data in high dimensional feature space, where specific expert knowledge is also available. We propose a new hybrid optimization algorithm that solves the elastic-net support vector machine (SVM) through an alternating direction method of multipliers in the first phase, followed by an interior-point method for the classical SVM in the second phase. Both SVM formulations are adapted to knowledge incorporation. Our proposed algorithm addresses the challenges of automatic feature selection, high optimization accuracy, and algorithmic flexibility for taking advantage of prior knowledge. We demonstrate the effectiveness and efficiency of our algorithm and compare it with existing methods on a collection of synthetic and real-world data.Comment: Proceedings of 8th Learning and Intelligent OptimizatioN (LION8) Conference, 201