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  • Accelerating the prediction of large carbon clusters via structure search: Evaluation of machine-learning and classical potentials

    Authors: Bora Karasulu, Jean-Marc Leyssale, Patrick Rowe, Cedric Weber, Carla de Tomas
    DOI: 10.1016/j.carbon.2022.01.031
    Submitted by bkarasulu    
    Number of reviews:   1
    Why should we attempt to reproduce this paper?

    This paper presents a fine example of high-throughput computational materials screening studies, mainly focusing on the carbon nanoclusters of different sizes. In the paper, a set of diverse empirical and machine-learned interatomic potentials, which are commonly used to simulate carbonaceous materials, is benchmarked against the higher-level density functional theory (DFT) data, using a range of diverse structural features as the comparison criteria. Trying to reproduce the data presented here (even if you only consider a subset of the interaction potentials) will help you devise an understanding as to how you could approach a high-throughput structure prediction problem. Even though we concentrate here on isolated/finite nanoclusters, AIRSS (and other similar approaches like USPEX, CALYPSO, GMIN, etc.,) can also be used to predict crystal structures of different class of materials with applications in energy storage, catalysis, hydrogen storage, and so on.

  • Encapsulated Nanowires: Boosting Electronic Transport in Carbon Nanotubes

    Authors: Andrij Vasylenko, Jamie Wynn, Paulo Medeiros, Andrew J Morris, Jeremy Sloan, David Quigley
    DOI: 10.1103/PhysRevB.95.121408
    Submitted by dquigley      
      Mean reproducibility score:   5.0/10   |   Number of reviews:   2
    Why should we attempt to reproduce this paper?

    DFT calculations are in principle reproducible between different codes, but differences can arise due to poor choice of convergence tolerances, inappropriate use of pseudopotentials and other numerical considerations. An independent validation of the key quantities needed to compute electrical conductivity would be valuable. In this case we have published our input files for calculating the four quantities needed to parametrise the transport simulations from which we compute the electrical conductivity. These are specifically electronic band structure, phonon dispersions, electron-phonon coupling constants and third derivatives of the force constants. Each in turn in more sensitive to convergence tolerances than the last, and it is the final quantity on which the conclusions of the paper critically depend. Reference output data is provided for comparison at the data URL below. We note that the pristine CNT results (dark red line) in figure 3 are an independent reproduction of earlier work and so we are confident the Boltzmann transport simulations are reproducible. The calculated inputs to these from DFT (in the case of Be encapsulation) have not been independently reproduced to our knowledge.

  • Highly efficient conversion of laser energy to hard X-rays in high intensity laser-solid simulations

    Authors: S. Morris, A. Robinson, C. Ridgers
    DOI: 10.1063/5.0055398
    Submitted by Stuart_Morris      

    Why should we attempt to reproduce this paper?

    There are many applications to multi-MeV X-rays. Their penetrative properties make them good for scanning dense objects for industry, and their ionising properties can destroy tumours in radiotherapy. They are also around the energy of nuclear transitions, so they can trigger nuclear reactions to break down nuclear waste into medical isotopes, or to reveal smuggled nuclear-materials for port security. Laser-driven X-ray generation offers a compact and efficient way to create a bright source of X-rays, without having to construct a large synchrotron. To fully utilise this capability, work on optimising the target design and understanding the underlying X-ray mechanisms are essential. The hybrid-PIC code is in a unique position to model the full interaction, so its ease-of-use and reproducibility are crucial for this field to develop.

  • Plasmonic nanostructure design and characterization via Deep Learning

    Authors: Malkiel, I., Mrejen, M., Nagler, A. et al.
    DOI: 10.1038/s41377-018-0060-7
    Submitted by hub-admin    

    Why should we attempt to reproduce this paper?

    The current code is written in Torch, which is no longer actively maintained. Since deep learning in nanophotonics is an area of active interest (e.g. for the design of new metamaterials), it is important to update the code to use a more modern deep learning library such as tensorflow/keras

  • Determination of the fundamental absorption and optical bandgap of dielectric thin films from single optical transmittance measurements

    Authors: A. Tejada, L. MontaƱez, C. Torres, P. Llontop, L. Flores-Escalante, F. De Zela, A. Winnacker, and J. A. Guerra
    Submitted by hub-admin    

    Why should we attempt to reproduce this paper?

    We propose a simple method to retrieve optical constants from single optical transmittance measurements, in particular in the fundamental absorption region. The construction of needed envelopes is arbitrary and will depend on the user. However, the method should still be robust and deliver similar results.

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