ALTDSE: An Arnoldi–Lanczos program to solve the time-dependent Schrödinger equation

We describe a general ab initio and non-perturbative method to solve the time-dependent Schrödinger equation (TDSE) for the interaction of a strong attosecond laser pulse with a general atom. While the field-free Hamiltonian and the dipole matrices may be generated using an arbitrary primitive basis, they are assumed to have been transformed to the eigenbasis of the problem before the solution of the TDSE is propagated in time using the Arnoldi–Lanczos method. Probabilities for survival of the ground state, excitation, and single ionization can be extracted from the propagated wavefunction.

Program summary

Program title: ALTDSECatalogue identifier: AEDM_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDM_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 2154No. of bytes in distributed program, including test data, etc.: 30 827Distribution format: tar.gzProgramming language: Fortran 95. [A Fortran 2003 call to “flush” is used to simplify monitoring the output file during execution. If this function is not available, these statements should be commented out.].Computer: Shared-memory machinesOperating system: Linux, OpenMPHas the code been vectorized or parallelized?: YesRAM: Several Gb, depending on matrix size and number of processorsSupplementary material: To facilitate the execution of the program, Hamiltonian field-free and dipole matrix files are provided.Classification: 2.5External routines: LAPACK, BLASNature of problem: We describe a computer program for a general ab initio and non-perturbative method to solve the time-dependent Schrödinger equation (TDSE) for the interaction of a strong attosecond laser pulse with a general atom [1,2]. The probabilities for survival of the initial state, excitation of discrete states, and single ionization due to multi-photon processes can be obtained.Solution method: The solution of the TDSE is propagated in time using the Arnoldi–Lanczos method. The field-free Hamiltonian and the dipole matrices, originally generated in an arbitrary basis (e.g., the flexible B-spline R-matrix (BSR) method with non-orthogonal orbitals [3]), must be provided in the eigenbasis of the problem as input.Restrictions: The present program is restricted to a ¹S^e initial state and linearly polarized light. This is the most common situation experimentally, but a generalization is straightforward.Running time: Several hours, depending on the number of threads used.References: [1] X. Guan, O. Zatsarinny, K. Bartschat, B.I. Schneider, J. Feist, C.J. Noble, Phys. Rev. A 76 (2007) 053411. [2] X. Guan, C.J. Noble, O. Zatsarinny, K. Bartschat, B.I. Schneider, Phys. Rev. A 78 (2008) 053402. [3] O. Zatsarinny, Comput. Phys. Comm. 174 (2006) 273.     

The Complexity of Hybrid Logics over Equivalence Relations

This paper examines and classifies the computational complexity of model checking and satisfiability for hybrid logics over frames with equivalence relations. The considered languages contain all possible combinations of the downarrow binder, the existential binder, the satisfaction operator, and the global modality, ranging from the minimal hybrid language to very expressive languages. For model checking, we separate polynomial-time solvable from PSPACE-complete cases, and for satisfiability, we exhibit cases complete for NP, PSpace, NExpTime, and even N2ExpTime. Our analysis includes the versions of all these languages without atomic propositions, and also complete frames.     

Parsing human skeletons in an operating room

Multiple human pose estimation is an important yet challenging problem. In an operating room (OR) environment, the 3D body poses of surgeons and medical staff can provide important clues for surgical workflow analysis. For that purpose, we propose an algorithm for localizing and recovering body poses of multiple human in an OR environment under a multi-camera setup. Our model builds on 3D Pictorial Structures and 2D body part localization across all camera views, using convolutional neural networks (ConvNets). To evaluate our algorithm, we introduce a dataset captured in a real OR environment. Our dataset is unique, challenging and publicly available with annotated ground truths. Our proposed algorithm yields to promising pose estimation results on this dataset.     

Rectangle packing with additional restrictions

We formulate a generalization of the NP-complete rectangle packing problem by parameterizing it in terms of packing density, the ratio of rectangle areas, and the aspect ratio of individual rectangles. Then we show that almost all restrictions of this problem remain NP-complete and identify some cases where the answer to the decision problem can be found in constant time.     

Human eye-head co-ordination in natural exploration

During natural behavior humans continuously adjust their gaze by moving head and eyes, yielding rich dynamics of the retinal input. Sensory coding models, however, typically assume visual input as smooth or a sequence of static images interleaved by volitional gaze shifts. Are these assumptions valid during free exploration behavior in natural environments? We used an innovative technique to simultaneously record gaze and head movements in humans, who freely explored various environments (forest, train station, apartment). Most movements occur along the cardinal axes, and the predominance of vertical or horizontal movements depends on the environment. Eye and head movements co-occur more frequently than their individual statistics predicts under an independence assumption. The majority of co-occurring movements point in opposite directions, consistent with a gaze-stabilizing role of eye movements. Nevertheless, a substantial fraction of eye movements point in the same direction as co-occurring head movements. Even under the very most conservative assumptions, saccadic eye movements alone cannot account for these synergistic movements. Hence nonsaccadic eye movements that interact synergistically with head movements to adjust gaze cannot be neglected in natural visual input. Natural retinal input is continuously dynamic, and cannot be faithfully modeled as a mere sequence of static frames with interleaved large saccades.     

ClearView: An interactive context preserving hotspot visualization technique

Volume rendered imagery often includes a barrage of 3D information like shape, appearance and topology of complex structures, and it thus quickly overwhelms the user. In particular, when focusing on a specific region a user cannot observe the relationship between various structures unless he has a mental picture of the entire data. In this paper we present ClearView, a GPU-based, interactive framework for texture-based volume ray-casting that allows users which do not have the visualization skills for this mental exercise to quickly obtain a picture of the data in a very intuitive and user-friendly way. ClearView is designed to enable the user to focus on particular areas in the data while preserving context information without visual clutter. ClearView does not require additional feature volumes as it derives any features in the data from image information only. A simple point-and-click interface enables the user to interactively highlight structures in the data. ClearView provides an easy to use interface to complex volumetric data as it only uses transparency in combination with a few specific shaders to convey focus and context information.     

Optical multiplexing techniques for photonic Clos networks in High Performance Computing Architectures

Future high-performance computing (HPC) architectures will consist of whole parallel computing systems integrated on chip-level and boards mounted with lots of computing chips and chip-external main memory. Photonic networks on board and photonic network on chips (NoCs) offer the potential to fulfill the high bandwidth requirements in such systems. In addition they need less power, offer better EMC capabilities and can reduce cabling effort compared to electronic networks. Due to their non-blocking property Clos networks are frequently used in HPC architectures. Therefore we investigated how a photonic on-board Clos network can be realized using Coarse Wavelength-Division-Multiplexing (CWDM) techniques with state-of-the art components based on fiber technology. In addition we present a new photonic Clos NoC architecture based on Wavelength Interchanging (WI) elements, optical waveguide structures, mode-locked laser sources, nanophotonic microrings and passive optical deflection elements to reduce the number of switches. We discuss the benefits and drawbacks for using different optical technologies for such an architecture.     

Superconductivity,structural disorder,and phase transitions in ion-irradiated Nb3Al films

Thin films of single-phase A15 Nb₃Al were irradiated with protons and nitrogen ions. X-ray intensity analysis revealed a decrease of the Bragg-Williams long-range order parameterS and an increase of the average displacement amplitude of the atomsU in the fluence region where a decrease of the superconducting transition temperatureT _c was observed. The functional dependence ofT _c onS andU was found to depend on the ion species used for irradiation. After irradiation with 10¹⁶ N²⁺ / cm² the A15 phase transformed into an A2 phase. Furnace annealing caused a retransformation into the A15 phase with improved superconducting properties.