Analyzing the Creative Problem-Solving Process: Inventing a Product from a Given Recyclable Item

Detailed documentations of creative invention are scarce in the professional literature, but could be useful to those engaging in or studying the problem solving process. This investigation describes the creative process of graduate students (7 female, 4 male) in a problem-solving theory and practice course grappling with the task of creating products from four identical recyclable items that were circular, star-impressed bottoms of plastic juice bottles. Several popular models of the problem-solving process are compared to the participants’ steps in this invention problem. Participants first provided emotional reactions to the given ill-defined problem of making a product from the specified items. They used several techniques to generate ideas and to restrict or define the problem, choosing an optimal product that fits their require-ments. An analysis of participants’ reflections concerning their creative process showed that although participants first found the problem challenging and could not conceptualize effective products, the idea-generating activities assisted them in making a wide variety of useful products. Participants’ knowledge and skill areas were highlighted by their choices of products. After completing and presenting a first product, participants engaged in additional activities to generate ideas for a second product. The second product was either an improvement of the first product, a new but related product, or a product inspired by the work of others in the class. Products of this loosely defined problem included: maracas, dish, spin top, candy suckers, closet organizers, party decorations, yoyo, ladybug, wall décor, flowers, catch game, party hat, candle holders, moth life cycle, catapult game, toy clock, goblets, castanets, accessory organizer, and spice shaker

Dose, exposure time, and resolution in Serial X-ray Crystallography

The resolution of X-ray diffraction microscopy is limited by the maximum dose that can be delivered prior to sample damage. In the proposed Serial Crystallography method, the damage problem is addressed by distributing the total dose over many identical hydrated macromolecules running continuously in a single-file train across a continuous X-ray beam, and resolution is then limited only by the available molecular and X-ray fluxes and molecular alignment. Orientation of the diffracting molecules is achieved by laser alignment. We evaluate the incident X-ray fluence (energy/area) required to obtain a given resolution from (1) an analytical model, giving the count rate at the maximum scattering angle for a model protein, (2) explicit simulation of diffraction patterns for a GroEL-GroES protein complex, and (3) the frequency cut off of the transfer function following iterative solution of the phase problem, and reconstruction of an electron density map in the projection approximation. These calculations include counting shot noise and multiple starts of the phasing algorithm. The results indicate counting time and the number of proteins needed within the beam at any instant for a given resolution and X-ray flux. We confirm an inverse fourth power dependence of exposure time on resolution, with important implications for all coherent X-ray imaging. We find that multiple single-file protein beams will be needed for sub-nanometer resolution on current third generation synchrotrons, but not on fourth generation designs, where reconstruction of secondary protein structure at a resolution of 0.7 nm should be possible with short exposures.Comment: 19 pages, 7 figures, 1 tabl

Optics with an Atom Laser Beam

We report on the atom optical manipulation of an atom laser beam. Reflection, focusing and its storage in a resonator are demonstrated. Precise and versatile mechanical control over an atom laser beam propagating in an inhomogeneous magnetic field is achieved by optically inducing spin-flips between atomic ground states with different magnetic moment. The magnetic force acting on the atoms can thereby be effectively switched on and off. The surface of the atom optical element is determined by the resonance condition for the spin-flip in the inhomogeneous magnetic field. A mirror reflectivity of more than 98% is measured

Impacts of Climate and Insect Herbivory on Productivity and Physiology of Trembling Aspen (Populus tremuloides) in Alaskan Boreal Forests

Climate change is impacting forested ecosystems worldwide, particularly in the Northern Hemisphere where warming has increased at a faster rate than the rest of the globe. As climate warms, trembling aspen (Populus tremuloides) is expected to become more successful in northern boreal forests because of its current presence in drier areas of North America. However, large-scale productivity decline of aspen has recently been documented throughout the United States and Canada as a result of drought and insect outbreaks. We used tree ring measurements (basal area increment (BAI) and stable carbon isotopes (δ 13C)) and remote sensing indices of vegetation productivity (NDVI) to study the impact of climate and damage by the aspen epidermal leaf miner (Phyllocnistis populiella) on aspen productivity and physiology in interior Alaska. We found that productivity decreased with greater leaf mining and was not sensitive to growing season (GS) moisture availability. Although productivity decreased during high leaf mining years, it recovered to pre-outbreak levels during years of low insect damage, suggesting a degree of resilience to P. populiella mining. Climate and leaf mining interacted to influence tree ring δ 13C, with greater leaf mining resulting in decreased δ 13C when GS moisture availability was low. We also found that NDVI was negatively associated with leaf mining, and positively correlated with BAI and the δ 13C decrease corresponding to mining. This suggests that NDVI is capturing not only variations in productivity, but also changes in physiology associated with P. populiella. Overall, these findings indicate that the indirect effects of P. populiella mining have a larger impact on aspen productivity and physiology than climate under current conditions, and is essential to consider when assessing growth, physiology and NDVI trends in interior Alaska

Temperature dependent surface relaxations of Ag(111)

The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the Helmholtz free energy within the quasiharmonic approximation. To this end, phonon dispersions all over the Brillouin zone are determined from density-functional perturbation theory. We find that the top-layer relaxation of Ag(111) changes from an inward contraction (-0.8 %) to an outward expansion (+6.3%) as the temperature increases from T=0 K to 1150 K, in agreement with experimental findings. Also the calculated surface phonon dispersion curves at room temperature are in good agreement with helium scattering measurements. The mechanism driving this surface expansion is analyzed.Comment: 6 pages, 7 figures, submitted to Phys. Rev. B (May 1998). Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing accuracy. Advances in real space methods include techniques for accurate computation of band gaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods including GW and density functional based techniques. To provide an improved foundation for these calculations we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK

Software engineering to sustain a high-performance computing scientific application: QMCPACK

We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions runners, and NVIDIA and AMD GPUs in pre-exascale systems, using self-hosted hardware; (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, sustainable maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the sustainability of community HPC codes and scientific discovery at scale.Comment: Accepted at the first US-RSE Conference, USRSE2023, https://us-rse.org/usrse23/, 8 pages, 3 figures, 4 table

Influence of pump laser fluence on ultrafast structural changes in myoglobin

High-intensity femtosecond pulses from an X-ray free-electron laser enable pump probe experiments for investigating electronic and nuclear changes during light-induced reactions. On time scales ranging from femtoseconds to milliseconds and for a variety of biological systems, time-resolved serial femtosecond crystallography (TR-SFX) has provided detailed structural data for light-induced isomerization, breakage or formation of chemical bonds and electron transfer. However, all ultra-fast TR-SFX studies to date have employed such high pump laser energies that several photons were nominally absorbed per chromophore. As multiphoton absorption may force the protein response into nonphysiological pathways, it is of great concern whether this experimental approach allows valid inferences to be drawn vis-a-vis biologically relevant single-photon-induced reactions. Here we describe ultrafast pump-probe SFX experiments on photodissociation of carboxymyoglobin, showing that different pump laser fluences yield markedly different results. In particular, the dynamics of structural changes and observed indicators of the mechanistically important coherent oscillations of the Fe-CO bond distance (predicted by recent quantum wavepacket dynamics) are seen to depend strongly on pump laser energy. Our results confirm both the feasibility and necessity of performing TR-SFX pump probe experiments in the linear photoexcitation regime. We consider this to be a starting point for reassessing design and interpretation of ultrafast TR-SFX pump probe experiments such that biologically relevant insight emerges