arXiv subjects

Prashant Singh

Publications and source records attributed to Prashant Singh.

At least 55 records · Page 3Linked to original sources

arXiv2024

Transfer learning-assisted inverse modeling in nanophotonics based on mixture density networks

The simulation of nanophotonic structures relies on electromagnetic solvers, which play a crucial role in understanding their behavior. However, these solvers often come with a significant computational cost, making their application in design tasks, such as optimization, impractical. To address this challenge, machine learning techniques have been explored for accurate and efficient modeling and design of photonic devices. Deep neural networks, in particular, have gained considerable attention in this field. They can be used to create both forward and inverse models. An inverse modeling approach avoids the need for coupling a forward model with an optimizer and directly performs the prediction of the optimal design parameters values. In this paper, we propose an inverse modeling method for nanophotonic structures, based on a mixture density network model enhanced by transfer learning. Mixture density networks can predict multiple possible solutions at a time including their respective importance as Gaussian distributions. However, multiple challenges exist for mixture density network models. An important challenge is that an upper bound on the number of possible simultaneous solutions needs to be specified in advance. Also, another challenge is that the model parameters must be jointly optimized, which can result computationally expensive. Moreover, optimizing all parameters simultaneously can be numerically unstable and can lead to degenerate predictions. The proposed approach allows overcoming these limitations using transfer learning-based techniques, while preserving a high accuracy in the prediction capability of the design solutions given an optical response as an input. A dimensionality reduction step is also explored. Numerical results validate the proposed method.

cs.LG↗

arXiv2024

Multiple magnetic interactions and large inverse magnetocaloric effect in TbSi and TbSi$_{0.6}$Ge$_{0.4}$

We present a comprehensive investigation of the electronic structure, magnetization, specific heat, and crystallography of TbSi (FeB structure type) and TbSi$_{0.6}$Ge$_{0.4}$ (CrB structure type) compounds. Both TbSi and TbSi$_{0.6}$Ge$_{0.4}$ exhibit two antiferromagnetic (AFM) transitions at T$_{\rm N1}\approx$ 58~K and 57~K, and T$_{\rm N2}\approx$ 36~K and 44~K, respectively, along with an onset of weak metamagnetic-like transition around 6~T between T$_{\rm N1}$ and T$_{\rm N2}$. High-resolution specific heat (C$_{\rm P}$) measurements show the second- and first-order nature of the magnetic transition at T$_{\rm N1}$ and T$_{\rm N2}$, respectively, for both samples. However, in the case of TbSi, the low-temperature (LT) AFM to high-temperature (HT) AFM transition takes place via an additional AFM phase at the intermediate temperature (IT), where both LT to IT AFM and IT to HT AFM phase transitions exhibit a first-order nature. Both TbSi and TbSi$_{0.6}$Ge$_{0.4}$ manifest significant magnetic entropy changes ($ΔS_{\rm M}$) of 9.6 and 11.6~J/kg-K, respectively, for $Δμ_0H$=7~T, at T$_{\rm N2}$. The HT AFM phase of TbSi$_{0.6}$Ge$_{0.4}$ is found to be more susceptible to the external magnetic field, causing a significant broadening in the peaks of $ΔS_{\rm M}$ curves at higher magnetic fields. Temperature and field-dependent specific heat data have been utilized to construct the complex H-T phase diagram of these compounds. Furthermore, temperature-dependent x-ray diffraction measurements demonstrate substantial magnetostriction and anisotropic thermal expansion of the unit cell in both samples.

cond-mat.mtrl-sci↗

arXiv2024

Work statistics at first-passage times

We investigate the work fluctuations in an overdamped non-equilibrium process that is stopped at a stochastic time. The latter is characterized by a first passage event that marks the completion of the non-equilibrium process. In particular, we consider a particle diffusing in one dimension in the presence of a time-dependent potential $U(x,t) = k |x-vt|^n/n$, where $k>0$ is the stiffness and $n>0$ is the order of the potential. Moreover, the particle is confined between two absorbing walls, located at $L_{\pm}(t) $, that move with a constant velocity $v$ and are initially located at $L_{\pm}(0) = \pm L$. As soon as the particle reaches any of the boundaries, the process is said to be completed and here, we compute the work done $W$ by the particle in the modulated trap upto this random time. Employing the Feynman-Kac path integral approach, we find that the typical values of the work scale with $L$ with a crucial dependence on the order $n$. While for $n>1$, we show that $\mom{W} \sim L^{1-n}~\exp \left[ \left( {k L^{n}}/{n}-v L \right)/D \right] $ for large $L$, we get an algebraic scaling of the form $\mom{W} \sim L^n$ for the $n<1$ case. The marginal case of $n=1$ is exactly solvable and our analysis unravels three distinct scaling behaviours: (i) $\mom{W} \sim L$ for $v>k$, (ii) $\mom{W} \sim L^2$ for $v=k$ and (iii) $\mom{W} \sim \exp\left[{-(v-k)L}\right]$ for $v<k$. For all cases, we also obtain the probability distribution associated with the typical values of $W$. Finally, we observe an interesting set of relations between the relative fluctuations of the work done and the first-passage time for different $n$ -- which we argue physically. Our results are well supported by the numerical simulations.

cond-mat.stat-mech↗

arXiv2024

Ligand hole driven metal-insulator transition in a prototypical transition metal double perovskite oxide Ca$_2$FeMnO$_6$

Ca$_2$FeMnO$_6$ (CFMO) double perovskite was studied using first principles density functional theory and tight-binding (TB) Hamiltonian modeling using extended Hubbard model. We have shown by electronic structure analysis that charge- and magnetic-ordering are driven by charge disproportionation at low temperature caused by partial localization of O-$2p$ ligand holes at alternate Fe sites that creates Jahn-Teller distortion, which leads to metal to insulator transition (MIT) in CFMO. Our results suggests MIT was triggered by negative charge-transfer energy of self-hole doping, responsible for symmetry lowering transitions. Notably, the band-gap was found to fundamentally controlled by the strength of the charge-transfer energy, and not by the Mott-Hubbard interactions, which can be modeled by composition, pressure or stoichiometry modulations. The fundamental insights presented in this work will help understand similar physics and mechanisms in other class of perovskites and correlated metals.

cond-mat.mtrl-sci↗

arXiv2024

Linking Order to Strength in Metals

The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the combination of multiple metals (alloying) has rapidly climbed and given rise to new classifications of materials with extraordinary properties. Metallic glasses and high-entropy alloys are two limiting examples of how tailored order can be used to manipulate mechanical behavior. Here, we show that the complex electronic-structure mechanisms governing the peak strength of alloys and pure metals can be reduced to a few physically-meaningful parameters based on their atomic arrangements and used (with no fitting parameters) to predict the maximum strength of any metallic solid, regardless of degree of structural or chemical ordering. Predictions of maximum strength based on the activation energy for a stress-driven phase transition to an amorphous state is shown to accurately describe the breakdown in Hall-Petch behavior at the smallest crystallite sizes for pure metals, intermetallic compounds, metallic glasses, and high-entropy alloys. This activation energy is also shown to be directly proportional to interstitial (electronic) charge density, which is a good predictor of ductility, stiffness (moduli), and phase stability in high-entropy alloys, and in solid metals generally. The proposed framework suggests the possibility of coupling ordering and intrinsic strength to mechanisms like dislocation nucleation, hydrogen embrittlement, and transport properties. It additionally opens the prospect for greatly accelerated structural materials design and development to address materials challenges limiting more sustainable and efficient use of energy.

cond-mat.mtrl-sci↗

arXiv2024

Efficient Resource Scheduling for Distributed Infrastructures Using Negotiation Capabilities

In the past few decades, the rapid development of information and internet technologies has spawned massive amounts of data and information. The information explosion drives many enterprises or individuals to seek to rent cloud computing infrastructure to put their applications in the cloud. However, the agreements reached between cloud computing providers and clients are often not efficient. Many factors affect the efficiency, such as the idleness of the providers' cloud computing infrastructure, and the additional cost to the clients. One possible solution is to introduce a comprehensive, bargaining game (a type of negotiation), and schedule resources according to the negotiation results. We propose an agent-based auto-negotiation system for resource scheduling based on fuzzy logic. The proposed method can complete a one-to-one auto-negotiation process and generate optimal offers for the provider and client. We compare the impact of different member functions, fuzzy rule sets, and negotiation scenario cases on the offers to optimize the system. It can be concluded that our proposed method can utilize resources more efficiently and is interpretable, highly flexible, and customizable. We successfully train machine learning models to replace the fuzzy negotiation system to improve processing speed. The article also highlights possible future improvements to the proposed system and machine learning models. All the codes and data are available in the open-source repository.

cs.DC↗

arXiv2023

Exact fluctuation and long-range correlations in a single-file model under resetting

Resetting is a renewal mechanism in which a process is intermittently repeated after a random or fixed time. This simple act of stop and repeat profoundly influences the behaviour of a system as exemplified by the emergence of non-equilibrium properties and expedition of search processes. Herein, we explore the ramifications of stochastic resetting in the context of a single-file system called random average process (RAP) in one dimension. In particular, we focus on the dynamics of tracer particles and analytically compute the variance, equal time correlation, autocorrelation and unequal time correlation between the positions of different tracer particles. Our study unveils that resetting gives rise to rather different behaviours depending on whether the particles move symmetrically or asymmetrically. For the asymmetric case, the system for instance exhibits a long-range correlation which is not seen in absence of the resetting. Similarly, in contrast to the reset-free RAP, the variance shows distinct scalings for symmetric and asymmetric cases. While for the symmetric case, it decays (towards its steady value) as $\sim e^{-r t} / \sqrt{t}$, we find $\sim t e^{-r t}$ decay for the asymmetric case ($r$ being the resetting rate). Finally, we examine the autocorrelation and unequal time correlation in the steady state and demonstrate that they obey interesting scaling forms at late times. All our analytical results are substantiated by extensive numerical simulations.

cond-mat.stat-mech↗

arXiv2023

Bayesian polynomial neural networks and polynomial neural ordinary differential equations

Symbolic regression with polynomial neural networks and polynomial neural ordinary differential equations (ODEs) are two recent and powerful approaches for equation recovery of many science and engineering problems. However, these methods provide point estimates for the model parameters and are currently unable to accommodate noisy data. We address this challenge by developing and validating the following Bayesian inference methods: the Laplace approximation, Markov Chain Monte Carlo (MCMC) sampling methods, and variational inference. We have found the Laplace approximation to be the best method for this class of problems. Our work can be easily extended to the broader class of symbolic neural networks to which the polynomial neural network belongs.

cs.LG↗

arXiv2023

Dronevision: An Experimental 3D Testbed for Flying Light Specks

Today's robotic laboratories for drones are housed in a large room. At times, they are the size of a warehouse. These spaces are typically equipped with permanent devices to localize the drones, e.g., Vicon Infrared cameras. Significant time is invested to fine-tune the localization apparatus to compute and control the position of the drones. One may use these laboratories to develop a 3D multimedia system with miniature sized drones configured with light sources. As an alternative, this brave new idea paper envisions shrinking these room-sized laboratories to the size of a cube or cuboid that sits on a desk and costs less than 10K dollars. The resulting Dronevision (DV) will be the size of a 1990s Television. In addition to light sources, its Flying Light Specks (FLSs) will be network-enabled drones with storage and processing capability to implement decentralized algorithms. The DV will include a localization technique to expedite development of 3D displays. It will act as a haptic interface for a user to interact with and manipulate the 3D virtual illuminations. It will empower an experimenter to design, implement, test, debug, and maintain software and hardware that realize novel algorithms in the comfort of their office without having to reserve a laboratory. In addition to enhancing productivity, it will improve safety of the experimenter by minimizing the likelihood of accidents. This paper introduces the concept of a DV, the research agenda one may pursue using this device, and our plans to realize one.

cs.MM↗

arXiv2023

A ductility metric for refractory-based multi-principal-element alloys

We propose a quantum-mechanical dimensionless metric, the local$-$lattice distortion (LLD), as a reliable predictor of ductility in refractory multi-principal-element alloys (RMPEAs). The LLD metric is based on electronegativity differences in localized chemical environments and combines atomic$-$scale displacements due to local lattice distortions with a weighted average of valence$-$electron count. To evaluate the effectiveness of this metric, we examined body$-$centered cubic (bcc) refractory alloys that exhibit ductile$-$to$-$brittle behavior. Our findings demonstrate that local$-$charge behavior can be tuned via composition to enhance ductility in RMPEAs. With finite$-$sized cell effects eliminated, the LLD metric accurately predicted the ductility of arbitrary alloys based on tensile$-$elongation experiments. To validate further, we qualitatively evaluated the ductility of two refractory RMPEAs, i.e., NbTaMoW and Mo$_{72}$W$_{13}Ta$_{10}Ti$_{2.5}Zr$_{2.5}, through the observation of crack formation under indentation, again showing excellent agreement with LLD predictions. A comparative study of three refractory alloys provides further insights into the electronic-structure origin of ductility in refractory RMPEAs. This proposed metric enables rapid and accurate assessment of ductility behavior in the vast RMPEA composition space.

cond-mat.mtrl-sci↗

arXiv2023

Density Functional Theory of Material Design$:$ Fundamentals and Applications$-II$

This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional theory. In DFT-II, we focus on fundamentals of DFT and their implications for the betterment of the theory. We start our presentation with the exact DFT result followed by the concept of exchange-correlation (xc) or Fermi-Coulomb hole and its relation with xc energy functional. We also provide the exact conditions for the xc-hole, xc-energy and xc-potential along with their physical interpretation. Next, we describe the extension of DFT for non-integer numbers of electrons, the piecewise linearity of total energy and discontinuity of chemical potential at integer particle numbers, and derivative discontinuity of the xc potential, which has consequences on fundamental gap of solids. After that, we present how one obtain more accurate xc energy functionals by going beyond LDA. We discuss the gradient expansion approximation (GEA), generalized gradient approximation (GGA), and hybrid functional approaches to designing better xc energy functionals that give accurate total energies but fail to predict properties like the ionization potential and the band gap. Thus, we describe different methods of modeling these potentials and the results of their application for the calculation of the band gaps of different solids to highlight accuracy of different xc potential. Finally, we conclude with a glimpse on orbital-free density functional theory and the machine learning approach .

cond-mat.mtrl-sci↗

arXiv2023

Density Functional Theory of Material Design: Fundamentals and Applications -- I

This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in its extensive use for materials design and discovery and has thus ushered in the new field of computational material science. In this article we start with an introduction to Schrödinger equation and methods of its solutions. After presenting exact results for some well-known systems, difficulties encountered in solving the equation for interacting electrons are described. How these difficulties are handled using the variational principle for the energy to obtain approximate solutions of the Schrödinger equation is discussed. The resulting Hartree and Hartree-Fock theories are presented along with results they give for atomic and solid-state systems. We then describe Thomas-Fermi theory and its extensions which were the initial attempts to formulate many-electron problem in terms of electronic density of a system. Having described these theories, we introduce modern density functional theory by discussing Hohenberg-Kohn theorems that form its foundations. We then go on to discuss Kohn-Sham formulation of density-functional theory in its exact form. Next, local density approximation is introduced and solutions of Kohn-Sham equation for some representative systems, obtained using the local density approximation, are presented. We end part-I of the review describing the contents of part-II.

cond-mat.mtrl-sci↗

arXiv2023

Accurate prediction of chemical short-range order and its effect on thermodynamic, structural, and electronic properties of disordered alloys: exemplified in Cu$_{3}$Au

Electronic-structure methods based on density-functional theory (DFT) were used to directly quantify the effect of chemical short-range order (SRO) on thermodynamic, structural, and electronic properties of archetypal face-centered-cubic (fcc) Cu$_{3}$Au alloy. We show that SRO can be tuned to alter bonding and lattice dynamics (i.e., phonons) and detail how these properties are changed with SRO. Thermodynamically favorable SRO improves phase stability of Cu$_{3}$Au from -0.0343 eV-atom$^{-1}$ to -0.0682 eV-atom$^{-1}$. We use DFT-based linear-response theory to predict SRO and its electronic origin, and accurately estimate the transition temperature, ordering instability (L1$_2$), and Warren-Cowley SRO parameters, observed in experiments. The accurate prediction of real-space SRO gives an edge over computationally and resource intensive approaches such as Monte-Carlo methods or experiments, which will enable large-scale molecular dynamic simulations by providing supercells with optimized SRO. We also analyze phonon dispersion and estimate the vibrational entropy changes in Cu$_{3}$Au (from 9k$_{B}$ at 300 K to 6$k_{B}$ at 100 K). We establish from SRO analysis that exclusion of chemical interactions may lead to a skewed view of true properties in chemically complex alloys. The first-principles methods described here are applicable to any arbitrary complex solid-solution alloys, including multi-principal-element alloys, so hold promise for designing technologically useful materials.

cond-mat.mtrl-sci↗

arXiv2022

Extremal statistics of a one dimensional run and tumble particle with an absorbing wall

We study the extreme value statistics of a run and tumble particle (RTP) in one dimension till its first passage to the origin starting from the position $x_0~(>0)$. This model has recently drawn a lot of interest due to its biological application in modelling the motion of certain species of bacteria. Herein, we analytically study the exact time-dependent propagators for a single RTP in a finite interval with absorbing conditions at its two ends. By exploiting a path decomposition technique, we use these propagators appropriately to compute the joint distribution $\mathscr{P}(M,t_m)$ of the maximum displacement $M$ till first-passage and the time $t_m$ at which this maximum is achieved exactly. The corresponding marginal distributions $\mathbb{P}_M(M)$ and $P_M(t_m)$ are studied separately and verified numerically. In particular, we find that the marginal distribution $P_M(t_m)$ has interesting asymptotic forms for large and small $t_m$. While for small $t_m$, the distribution $P_M(t_m)$ depends sensitively on the initial velocity direction $σ_i$ and is completely different from the Brownian motion, the large $t_m$ decay of $P_M(t_m)$ is same as that of the Brownian motion although the amplitude crucially depends on the initial conditions $x_0$ and $σ_i$. We verify all our analytical results to high precision by numerical simulations.

cond-mat.stat-mech↗

arXiv2022

To test, or not to test: A proactive approach for deciding complete performance test initiation

Software performance testing requires a set of inputs that exercise different sections of the code to identify performance issues. However, running tests on a large set of inputs can be a very time-consuming process. It is even more problematic when test inputs are constantly growing, which is the case with a large-scale scientific organization such as CERN where the process of performing scientific experiment generates plethora of data that is analyzed by physicists leading to new scientific discoveries. Therefore, in this article, we present a test input minimization approach based on a clustering technique to handle the issue of testing on growing data. Furthermore, we use clustering information to propose an approach that recommends the tester to decide when to run the complete test suite for performance testing. To demonstrate the efficacy of our approach, we applied it to two different code updates of a web service which is used at CERN and we found that the recommendation for performance test initiation made by our approach for an update with bottleneck is valid.

cs.SE↗

arXiv2022

Vacancy formation energies and migration barriers in multi-principal element alloys

Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to irradiation and point-defect formation, there has been scant attention on understanding vacancy stability and diffusion in refractory-based MPEAs. Using density-functional theory, we examine vacancy stability and diffusion barriers in body-centered cubic (Mo0.95W0.05)0.85Ta0.10(TiZr)0.05. The results in this MPEA show strong dependence on environment, originating from local lattice distortion associated with charge-transfer between neighboring atoms that vary with different chemical environments. We find a correlation between degree of lattice distortion and migration barrier: (Ti, Zr) with less distortion have lower barriers, while (Mo, W) with larger distortion have higher barriers, depending up local environments. Under irradiation, our findings suggest that (Ti, Zr) are significantly more likely to diffuse than (Mo, W) while Ta shows intermediate effect. As such, material degradation caused by vacancy diffusion can be controlled by tuning composition of alloying elements to enhance creep strength at extreme operating temperatures and harsh conditions.

cond-mat.mtrl-sci↗

arXiv2022

Coarse-grained Stochastic Model of Myosin-Driven Vesicles into Dendritic Spines

We study the dynamics of membrane vesicle motor transport into dendritic spines, which are bulbous intracellular compartments in neurons that play a key role in transmitting signals between neurons. We consider the stochastic analog of the vesicle transport model in [Park and Fai, The Dynamics of Vesicles Driven Into Closed Constrictions by Molecular Motors. Bull. Math. Biol. 82, 141 (2020)]. The stochastic version, which may be considered as an agent-based model, relies mostly on the action of individual myosin motors to produce vesicle motion. To aid in our analysis, we coarse-grain this agent-based model using a master equation combined with a partial differential equation describing the probability of local motor positions. We confirm through convergence studies that the coarse-graining captures the essential features of bistability in velocity (observed in experiments) and waiting-time distributions to switch between steady-state velocities. Interestingly, these results allow us to reformulate the translocation problem in terms of the mean first passage time for a run-and-tumble particle moving on a finite domain with absorbing boundaries at the two ends. We conclude by presenting numerical and analytical calculations of vesicle translocation.

q-bio.SC↗

arXiv2022

Scalable federated machine learning with FEDn

Federated machine learning has great promise to overcome the input privacy challenge in machine learning. The appearance of several projects capable of simulating federated learning has led to a corresponding rapid progress on algorithmic aspects of the problem. However, there is still a lack of federated machine learning frameworks that focus on fundamental aspects such as scalability, robustness, security, and performance in a geographically distributed setting. To bridge this gap we have designed and developed the FEDn framework. A main feature of FEDn is to support both cross-device and cross-silo training settings. This makes FEDn a powerful tool for researching a wide range of machine learning applications in a realistic setting.

cs.LG↗