scholarly journals Optimal periodicity searching: revisiting the fast folding algorithm for large-scale pulsar surveys

2020 ◽  
Vol 497 (4) ◽  
pp. 4654-4671 ◽  
Author(s):  
V Morello ◽  
E D Barr ◽  
B W Stappers ◽  
E F Keane ◽  
A G Lyne
Keyword(s):  
First Principles ◽  
Software Package ◽  
Large Scale ◽  
Additional Term ◽  
Population Synthesis ◽  
Search Technique ◽  
Pulse Period ◽  
Folding Algorithm ◽  
Periodic Signals ◽  
Pulsar Searches

ABSTRACT The fast folding algorithm (FFA) is a phase-coherent search technique for periodic signals. It has rarely been used in radio pulsar searches, having been historically supplanted by the less computationally expensive fast fourier transform (FFT) with incoherent harmonic summing (IHS). Here, we derive from first principles that an FFA search closely approaches the theoretical optimum sensitivity to all periodic signals; it is analytically shown to be significantly more sensitive than the standard FFT+IHS method, regardless of pulse period and duty cycle. A portion of the pulsar phase space has thus been systematically underexplored for decades; pulsar surveys aiming to fully sample the pulsar population should include an FFA search as part of their data analysis. We have developed an FFA software package, riptide, fast enough to process radio observations on a large scale; riptide has already discovered sources undetectable using existing FFT+IHS implementations. Our sensitivity comparison between search techniques also shows that a more realistic radiometer equation is needed, which includes an additional term: the search efficiency. We derive the theoretical efficiencies of both the FFA and the FFT+IHS methods and discuss how excluding this term has consequences for pulsar population synthesis studies.

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

Disordering of MgAl2O4 spinel from first principles

2000 ◽  
Vol 64 (2) ◽  
pp. 311-317 ◽  
Author(s):  
M. C. Warren ◽  
M. T. Dove ◽  
S. A. T. Redfern
Keyword(s):  
Free Energy ◽  
Electronic Structure ◽  
First Principles ◽  
Large Scale ◽  
Experimental Measurements ◽  
Zero Temperature ◽  
Macroscopic Models ◽  
Tetrahedral Sites ◽  
Degree Of Order ◽  
Good Agreement

AbstractAt high temperature, MgAl2O4 spinel is stabilized by disorder of Mg and Al between octahedral and tetrahedral sites. This behaviour has been measured up to 1700 K in recent neutron experiments, but the extrapolation of subsequently fitted thermodynamic models is not reliable. First principles simulation of the electronic structure of such minerals can in principle accurately predict disorder, but would require unfeasibly large computing resources. We have instead parameterized on-site and short-ranged cluster potentials using a small number of electronic structure simulations at zero temperature. These potentials were then used in large-scale statistical simulations at finite temperatures to predict disordering thermodynamics beyond the range of experimental measurements. Within the temperature range of the experiment, good agreement is obtained for the degree of order. The entropy and free energy are calculated and compared to those from macroscopic models.

scholarly journals Upper-Bound General Circulation of the Ocean: a Theoretical Exposition

2021 ◽  
Author(s):  
Hsien-Wang Ou
Keyword(s):  
Ocean Circulation ◽  
Upper Bound ◽  
First Principles ◽  
General Circulation ◽  
Large Scale ◽  
Companion Paper ◽  
Jet Stream ◽  
Equatorial Undercurrent ◽  
Macroscopic Motion ◽  
Dynamical Principle

This paper considers the general ocean circulation within the thermodynamical closure of our climate theory, which aims to deduce the generic climate state from first principles. The preceding papers of the theory have reduced planetary fluids to warm/cold masses and determined their bulk thermal properties, which provide prior constraints for the derivation of the upper-bound circulation when the potential vorticity is homogenized in moving masses. In a companion paper on the atmosphere, this upper bound is seen to reproduce the prevailing wind, forsaking therefore previous discordant explanations of the easterly trade and the polar jet stream. In this paper on the ocean, we again show that this upper bound may replicate broad features of the observed circulation, including a western-intensified subtropical gyre and a counter-rotating tropical gyre feeding the equatorial undercurrent. Together, we posit that PV homogenization may provide a unifying dynamical principle of the large-scale planetary circulation, which may be interpreted as the maximum macroscopic motion extractable by microscopic stirring --- within the confine of the thermal differentiation.

scholarly journals Tuning the Performance of Aqueous Organic Redox Flow Batteries from First Principles

2020 ◽  
Author(s):  
Junting Yu ◽  
Tianshou Zhao ◽  
Ding Pan
Keyword(s):  
Energy Storage ◽  
First Principles ◽  
High Performance ◽  
Large Scale ◽  
Electrical Energy ◽  
Ab Initio Molecular Dynamics ◽  
Redox Potentials ◽  
Redox Flow Batteries ◽  
Flow Batteries ◽  
Entropy Effects

<div>Aqueous organic redox flow batteries have many appealing properties in the application of large-scale energy storage. The large chemical tunability of organic electrolytes shows great potential to improve the performance of flow batteries. Computational studies at the quantum-mechanics level are very useful to guide experiments, but in previous studies explicit water interactions and thermodynamic effects were ignored. Here, we applied the computational electrochemistry method based on ab initio molecular dynamics to calculate redox potentials of quinones and their derivatives. The calculated results are in excellent agreement with experimental data. We mixed side chains to tune their reduction potentials, and found that solvation interactions and entropy effects play a significant role in side-chain engineering. Based on our calculations, we proposed several high-performance negative and positive electrolytes. Our first-principles study paves the way towards the development of large-scale and sustainable electrical energy storage.</div>

Large-scale correction and thermal properties of holographic dual background of an adaptive graphene model

2020 ◽  
Vol 17 (09) ◽  
pp. 2050135
Author(s):  
Z. Zali ◽  
J. Sadeghi
Keyword(s):  
Thermal Properties ◽  
Energy Spectrum ◽  
Large Scale ◽  
Correction Term ◽  
Gaussian Function ◽  
Beltrami Equation ◽  
Additional Term ◽  
Order Equation ◽  
Small Scale ◽  
Corrected Entropy

In this paper, we consider the particle on curved graphene space-time. In that case, we calculate the geometric form of potential which is known as Gaussian function. Here, we introduce the metric background which completely corresponds to curved graphene space-times. This metric leads us to obtain the geometry potential and we make the Laplace Beltrami equation in the mentioned metric background. We also rearrange such relation in terms of the second-order equation. By using the known polynomial, we solve the particle equation of motion in graphene background. In that case, we arrive the energy spectrum which has three terms. We take advantage from energy spectrum and investigate the thermal properties of system. The additional terms give us an opportunity to obtain the corrected entropy and free energy. So, we show that the additional term comes from geometry potential. This correction is important for the large scale. Hence, we show that correction term is logarithmic as well as small scale corrections.

scholarly journals Towards Understanding the Large-Scale Structure?

1987 ◽  
Vol 124 ◽  
pp. 415-432
Author(s):  
Avishai Dekel
Keyword(s):  
Dark Matter ◽  
First Principles ◽  
Large Scale ◽  
Cold Dark Matter ◽  
Ad Hoc ◽  
Large Scale Structure ◽  
Scale Structure ◽  
Observational Constraints ◽  
Microwave Background ◽  
Satisfactory Theory

Although some theories, such as that of cold dark matter, are quite successful in explaining certain aspects of the formation of structure, we seem not to approach a satisfactory theory which can easily account for all the observational constraints on all scales. Most difficult to explain are the indicated clustering of clusters and bulk velocities on very large scales, when considered together with the structure on galactic scales and the isotropy of the microwave background. If these observations are correct, the only scenarios that can work are hybrids of certain sorts, which involve somewhat ad hoc choices of parameters; they are not the theories that would have emerged naturally from first principles, and they do not satisfy the criteria of simplicity and elegancy. I will discuss the currently popular scenarios and the apparent difficulties they face.

Large-scale first-principles molecular dynamics for electrochemical systems with O(N) methods

2012 ◽  
Vol 136 (13) ◽  
pp. 134101 ◽  
Author(s):  
Tsukuru Ohwaki ◽  
Minoru Otani ◽  
Tamio Ikeshoji ◽  
Taisuke Ozaki
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Large Scale ◽  
Electrochemical Systems ◽  
First Principles Molecular Dynamics

Enhanced dissipation for quasi-geostrophic motion over small-scale topography

2000 ◽  
Vol 407 ◽  
pp. 105-122 ◽  
Author(s):  
JACQUES VANNESTE
Keyword(s):  
Large Scale ◽  
Spatial Scales ◽  
Additional Term ◽  
Equation Of Motion ◽  
Small Scale ◽  
Two Dimensional ◽  
Turbulent Dissipation ◽  
Dissipative Term ◽  
History Of ◽  
Large Scale Flow

The effect of a small-scale topography on large-scale, small-amplitude oceanic motion is analysed using a two-dimensional quasi-geostrophic model that includes free-surface and β effects, Ekman friction and viscous (or turbulent) dissipation. The topography is two-dimensional and periodic; its slope is assumed to be much larger than the ratio of the ocean depth to the Earth's radius. An averaged equation of motion is derived for flows with spatial scales that are much larger than the scale of the topography and either (i) much larger than or (ii) comparable to the radius of deformation. Compared to the standard quasi-geostrophic equation, this averaged equation contains an additional dissipative term that results from the interaction between topography and dissipation. In case (i) this term simply represents an additional Ekman friction, whereas in case (ii) it is given by an integral over the history of the large-scale flow. The properties of the additional term are studied in detail. For case (i) in particular, numerical calculations are employed to analyse the dependence of the additional Ekman friction on the structure of the topography and on the strength of the original dissipation mechanisms.

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