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.     

Mixed sulfated tallow alkanolamides as lime soap dispersing agents

Sulfated alkanolamides of hydrogenated tallow fatty acids have been shown to possess excellent lime soap dispersing and detergent properties. However the high melting points of the alkanolamides and their relative insolubility in organic solvents such as dichloroethane make sulfation on an industrial scale awk ward. This difficulty has been overcome by the use of a eutectic mixture of the N-(2-hydroxypropyl)amide and N-(2-[2-hydroxyethoxy]ethyl)amide of unhydrogenated tallow fatty acids. The sulfation of such a mixture can be carried out at or slightly above room temperature, and only a small amount of a chlorinated solvent is required in order to keep the sulfation mixture fluid. The resulting sulfated mixed alkanolamide is an excellent lime soap dispersing agent, which is formulated readily with tallow soap and a glassy silicate into an effective heavy duty detergent.     

Fatigue crack growth in polyurethane foam

The growth of fatigue cracks in compact tension specimens of rigid polyurethane foam has been studied at room temperature under conditions of constant load-amplitude cycling. The growth of the cracks at the frequencies employed (0.2 Hz) is found to be reasonably reproducible and the growth rate can be related to the cyclic stress intensity range in the conventional way. The rate of growth of the cracks is also found to depend on the mean stress level and an attempt has been made to separate out the effects of stress-intensity range, K, and the maximum stress intensity in each cycle, K _max, by combining the data obtained under a variety of loading conditions.     

Acoustic emission and fatigue crack growth in rigid polyurethane foam

Compact tension specimens of a rigid polyurethane foam have been tested in fatigue and crack growth has been monitored visually and by means of acoustic emission (AE). During the load cycle it has been found possible to resolve the AE activity into four regions: the crack faces un-sticking, fracture events at or close to peak load, a period of zero AE just after peak load, and AE associated with crack closure lower down the unloading part of the cycle. The fracture AE has been found to increase rapidly with crack length — consistent with a seventh power dependence on K — and to occur during every cycle at high K values, but to be absent in an increasingly greater proportion of cycles as K is decreased below about 40 kPa m^1/2. AE data obtained on samples in which crack growth occurred across the layers of foam, through the high density inter-layer skins, show that the technique is very sensitive to the crack retardation effect associated with these skins well before this retardation is detectable visually.     

Predicting change for individual psychotherapy clients on the basis of their nearest neighbors.

This study extended client-focused research by using the nearest neighbor (NN) approach, a client-specific sampling and prediction strategy derived from research on alpine avalanches. Psychotherapy clients (N = 203) seen in routine practice settings in the United Kingdom completed a battery of intake measures and then completed symptom intensity ratings before each session. Forecasts of each client's rate of change and session-by-session variability were computed on the basis of that client's NNs (n = 10-50 in different comparisons). Alternative forecasts used linear or log-linear slopes and were compared with an alternative prediction strategy. Results showed that the NN approach was superior to the alternative model in predicting rate of change, though the advantage was less clear for predicting variability. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Design and evaluation of an imaging spectrophotometer incorporating a uniform light source

Accounting for light that is diffusely scattered from a surface is one of the practical challenges in reflectance measurement. Integrating spheres are commonly used for this purpose in point measurements of reflectance and transmittance. This solution is not directly applicable to a spectral imaging application for which diffuse reflectance measurements are desired. In this paper, an imaging spectrophotometer design is presented that employs a uniform light source to provide diffuse illumination. This creates the inverse measurement geometry to the directional illumination/diffuse reflectance mode typically used for point measurements. The final system had a spectral range between 400 and 1000 nm with a 5.2 nm resolution, a field of view of approximately 0.5 m by 0.5 m, and millimeter spatial resolution. Testing results indicate illumination uniformity typically exceeding 95% and reflectance precision better than 1.7%.     

Interventions for long-term software security: Creating a lightweight program of assurance techniques for developers

Though some software development teams are highly effective at delivering security, others either do not care or do not have access to security experts to teach them how. Unfortunately, these latter teams are still responsible for the security of the systems they build: systems that are ever more important to ever more people. We propose that a series of lightweight interventions, six hours of facilitated workshops delivered over three months, can improve a team's motivation to consider security and awareness of assurance techniques, changing its security culture even when no security experts are involved. The interventions were developed after an Appreciative Inquiry and Grounded Theory survey of security professionals to find out what approaches work best. We tested the interventions in a participatory action research field study where we delivered the workshops to three software development organizations and evaluated their effectiveness through interviews beforehand, immediately afterwards, and after twelve months. We found that the interventions can be effective with teams with limited or no security experience and that improvement is long-lasting. This approach and the learning points arising from the work here have the potential to be applied in many development teams, improving the security of software worldwide.     

Predicting Mechanical Strength of In-Use Firefighter Protective Clothing Using Near-Infrared Spectroscopy

The exact lifespan of in-use firefighter protective clothing is difficult to predict due to the large variations in use between individual garments. Furthermore, testing methods used to evaluate new protective clothing are destructive in nature and could not be applied to in-use garments. Various non-destructive techniques have been proposed for the evaluation of in-use clothing, each possessing its own advantages and disadvantages. The ability of near-infrared spectroscopy to predict the tensile strength of thermally aged fabrics used in protective clothing for wildland firefighters and other workers is investigated here. Fabrics were exposed to heat fluxes from 10 kW/m² to 40 kW/m² for various durations using the cone calorimeter, after which the tensile strength of the fabrics was measured. Temperatures measured during the exposures and results of thermal gravimetric analysis tests were used to interpret changes in tensile strength. Multivariate linear regression was used to develop correlations between the tensile strength and the reflectance values measured between 1500 nm and 2500 nm for new and thermally aged fabrics. It was found that models based on reflectance measurements made at as few as three wavelengths could be used to estimate the tensile strength of the thermally aged specimens.     

Multi-laboratory evaluations of the performance of Catellicoccus marimammalium PCR assays developed to target gull fecal sources

Here we report results from a multi-laboratory (n = 11) evaluation of four different PCR methods targeting the 16S rRNA gene of Catellicoccus marimammalium originally developed to detect gull fecal contamination in coastal environments. The methods included a conventional end-point PCR method, a SYBR^® Green qPCR method, and two TaqMan^® qPCR methods. Different techniques for data normalization and analysis were tested. Data analysis methods had a pronounced impact on assay sensitivity and specificity calculations. Across-laboratory standardization of metrics including the lower limit of quantification (LLOQ), target detected but not quantifiable (DNQ), and target not detected (ND) significantly improved results compared to results submitted by individual laboratories prior to definition standardization. The unit of measure used for data normalization also had a pronounced effect on measured assay performance. Data normalization to DNA mass improved quantitative method performance as compared to enterococcus normalization. The MST methods tested here were originally designed for gulls but were found in this study to also detect feces from other birds, particularly feces composited from pigeons. Sequencing efforts showed that some pigeon feces from California contained sequences similar to C. marimammalium found in gull feces. These data suggest that the prevalence, geographic scope, and ecology of C. marimammalium in host birds other than gulls require further investigation. This study represents an important first step in the multi-laboratory assessment of these methods and highlights the need to broaden and standardize additional evaluations, including environmentally relevant target concentrations in ambient waters from diverse geographic regions.     

Developement of neutral polymeric bonding agents for propellants with polar composites filled with organic nitramine crystals

Versatile neutral polymeric bonding agents (NBPA's) have been developed for energetic propellants in which polar HMX particles are dispersed in a polar binder matrix containing highly polar plasticizers (TMETN, NG, etc.). Using a semi-empirical approach through adjustment of solubility parameters and molecular weight, neutral acrylonitrile interpolymers were synthesized which mix uniformly with the submix and still have a high affinity for the HMX particles when they are added. Addition of about 0.2 % w/w of NPBA to HMX-filled PEG binders increases the strength by a factor of as high as five compared to samples with no NPBA, and also eliminates the sudden decrease in modulus (knee) which occurs at relatively low elongation. The degree of filler reinforcement achieved by our NPBA's in energetic propellants is far superior to that achieved by adding nitrocellulose or any other previously proposed bonding agents, and similar to the effect of precoating the HMX particles with polyurea shells.