ترغب بنشر مسار تعليمي؟ اضغط هنا

Classification of atomic environments via the Gromov-Wasserstein distance

305   0   0.0 ( 0 )
 نشر من قبل Jeremy Mason
 تاريخ النشر 2020
  مجال البحث فيزياء
والبحث باللغة English




اسأل ChatGPT حول البحث

Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only include limited information about the local chemical composition. This work proposes to use a variant of the Gromov-Wasserstein (GW) distance to quantify the difference between a local atomic environment and a set of arbitrary reference environments in a way that is sensitive to atomic displacements, missing atoms, and differences in chemical composition. This involves describing a local atomic environment as a finite metric measure space, which has the additional advantages of not requiring the local environment to be centered on an atom and of not making any assumptions about the material class. Numerical examples illustrate the efficacy and versatility of the algorithm.



قيم البحث

اقرأ أيضاً

We propose a novel and principled method to learn a nonparametric graph model called graphon, which is defined in an infinite-dimensional space and represents arbitrary-size graphs. Based on the weak regularity lemma from the theory of graphons, we l everage a step function to approximate a graphon. We show that the cut distance of graphons can be relaxed to the Gromov-Wasserstein distance of their step functions. Accordingly, given a set of graphs generated by an underlying graphon, we learn the corresponding step function as the Gromov-Wasserstein barycenter of the given graphs. Furthermore, we develop several enhancements and extensions of the basic algorithm, $e.g.$, the smoothed Gromov-Wasserstein barycenter for guaranteeing the continuity of the learned graphons and the mixed Gromov-Wasserstein barycenters for learning multiple structured graphons. The proposed approach overcomes drawbacks of prior state-of-the-art methods, and outperforms them on both synthetic and real-world data. The code is available at https://github.com/HongtengXu/SGWB-Graphon.
We address the challenge of realizing a Floquet-engineered Hofstadter Bose-Einstein condensate (BEC) in an ultracold atomic gas, as a general prototype for Floquet engineering. Motivated by evidence that such a BEC has been observed experimentally, w e show, using Gross-Pitaevskii simulations, how it is dynamically realized. Our simulations support the existence of such a Hofstadter BEC through both momentum-space distributions as well as real-space phase correlations. From these simulations, we identify and characterize a multistage evolution, which includes a chaotic intermediate heating stage followed by a spontaneous reentrance to the Floquet-engineered BEC. The observed behavior is reminiscent of evolution in cosmological models, which involves a similar time progression including an intermediate turbulence en route to equilibration.
Self-bound quantum droplets are a newly discovered phase in the context of ultracold atoms. In this work we report their experimental realization following the original proposal by Petrov [Phys. Rev. Lett. 115, 155302 (2015)], using an attractive bos onic mixture. In this system spherical droplets form due to the balance of competing attractive and repulsive forces, provided by the mean-field energy close to the collapse threshold and the first-order correction due to quantum fluctuations. Thanks to an optical levitating potential with negligible residual confinement we observe self-bound droplets in free space and we characterize the conditions for their formation as well as their equilibrium properties. This work sets the stage for future studies on quantum droplets, from the measurement of their peculiar excitation spectrum, to the exploration of their superfluid nature.
We report on the fabrication of fractal dendrites by laser induced melting of aluminum alloys. We target boron carbide (B4C) that is one of the most effective radiation-absorbing materials which is characterised by a low coefficient of thermal expans ion. Due to the high fragility of B4C crystals we were able to introduce its nanoparticles into a stabilization aluminum matrix of AA385.0. The high intensity laser field action led to the formation of composite dendrite structures under the effect of local surface melting. The modelling of the dendrite cluster growth confirms its fractal nature and sheds light on the pattern behavior of the resulting quasicrystal structure.
We discuss the complicated resonance structure of the endohedral atom photoionization cross section. Very strong enhancement and interference patterns in the photoionization cross-section of the valent and subvalent subshells of noble gas endohedral atoms A@C60 are demonstrated. It is shown also that the atomic Giant resonance can be either completely destroyed or remains almost untouched depending on the velocity of photoelectrons that are emitted in the resonances decay process. These effects are results of dynamic modification of the incoming beam of radiation due to polarization of the fullerenes electron shell and reflection of photoelectrons be the fullerenes shell static potential. We have considered the outer np- and subvalent ns-subshells for Ne, Ar, Kr and Xe noble gas atoms. The modification of the Giant resonances is considered for a whole sequence of endohedrals with atoms and ions Xe, Ba, La, Ce+, Ce+4, Eu. The polarization of the fullerene shell is expressed via the total photoabsorption cross section. The photoelectron reflection from the static potential is taken into account in the frame of the so-called bubble potential that is a spherical -type potential.
التعليقات
جاري جلب التعليقات جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
mircosoft-partner

هل ترغب بارسال اشعارات عن اخر التحديثات في شمرا-اكاديميا