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This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

Materials Science · Physics 2021-12-14 Kaushik Bhattacharya , Vikram Gavini , Michael Ortiz , Mauricio Ponga , Phanish Suryanarayana

In this paper, we study the edge eigenvalues of random geometric graphs (RGGs) generated by multivariate Gaussian samples in the sparse regime under a broad class of distance metrics. Previous work on edge eigenvalues under related setups…

Probability · Mathematics 2025-09-10 Xiucai Ding , Yichen Hu

We study the large deviation function for the empirical measure of diffusing particles at one fixed position. We find that the large deviation function exhibits anomalous system size dependence in systems that satisfy the following…

Statistical Mechanics · Physics 2015-01-20 Naoto Shiraishi

For any finite colored graph we define the empirical neighborhood measure, which counts the number of vertices of a given color connected to a given number of vertices of each color, and the empirical pair measure, which counts the number…

Probability · Mathematics 2016-08-16 Kwabena Doku-Amponsah , Peter Mörters

We present an algorithm to evaluate the large deviation functions associated to history-dependent observables. Instead of relying on a time discretisation procedure to approximate the dynamics, we provide a direct continuous-time algorithm,…

Statistical Mechanics · Physics 2007-12-03 Vivien Lecomte , Julien Tailleur

We study an inhomogeneous sparse random graph on [N] = {1, . . . , N } as introduced in a seminal paper by Bollobas, Janson and Riordan (2007): vertices have a type (here in a compact metric space S), and edges between different vertices…

Probability · Mathematics 2023-08-21 Luisa Andreis , Wolfgang König , Heide Langhammer , Robert I. A. Patterson

We consider linear dynamical systems of ordinary differential equations or differential algebraic equations. Physical parameters are substituted by random variables for an uncertainty quantification. We expand the state variables as well as…

Numerical Analysis · Mathematics 2016-05-24 Roland Pulch

In this paper we consider the problem of estimating the joint upper and lower tail large deviations of the edge eigenvalues of an Erd\H{o}s-R\'enyi random graph $\mathcal{G}_{n,p}$, in the regime of $p$ where the edge of the spectrum is no…

Probability · Mathematics 2020-04-02 Bhaswar B. Bhattacharya , Sohom Bhattacharya , Shirshendu Ganguly

We investigate locality of the supercritical regime for Bernoulli percolation on transitive graphs with polynomial growth, by which we mean the following. Take a transitive graph of polynomial growth $\mathscr{G}$ satisfying…

Probability · Mathematics 2026-03-03 Sébastien Martineau , Christoforos Panagiotis

The aim of this paper is to investigate the large deviations for a class of slow-fast mean-field diffusions, which extends some existing results to the case where the laws of fast process are also involved in the slow component. Due to the…

Probability · Mathematics 2026-04-28 Wei Hong , Wei Liu , Shiyuan Yang

We present a framework to calculate large deviations for nonlinear functions of independent random variables supported on compact sets in Banach spaces, by extending the result in Chatterjee and Dembo [6]. Previous research on nonlinear…

Probability · Mathematics 2018-07-12 Jun Yan

In open quantum systems with strong symmetries, the global scaled cumulant generating function (SCGF) is generally nonanalytic, so the G\"artner-Ellis theorem cannot directly yield the genuine large-deviation rate function. To address this…

Statistical Mechanics · Physics 2026-05-08 Fei Liu , Jiayi Gu , Hailong Wang , Shanhe Su

We initiate a study of large deviations for block model random graphs in the dense regime. Following Chatterjee-Varadhan(2011), we establish an LDP for dense block models, viewed as random graphons. As an application of our result, we study…

Probability · Mathematics 2025-09-17 Christian Borgs , Jennifer Chayes , Julia Gaudio , Samantha Petti , Subhabrata Sen

We consider (annealed) large deviation principles for component empirical measures of several families of marked sparse random graphs, including (i) uniform graphs on $n$ vertices with a fixed degree distribution; (ii) uniform graphs on $n$…

Probability · Mathematics 2023-12-27 Kavita Ramanan , Sarath Yasodharan

A large deviations principle is established for the joint law of the empirical measure and the flow measure of a renewal Markov process on a finite graph. We do not assume any bound on the arrival times, allowing heavy tailed distributions.…

Probability · Mathematics 2014-02-18 Mauro Mariani , Lorenzo Zambotti

Shot noise processes are used in applied probability to model a variety of physical systems in, for example, teletraffic theory, insurance and risk theory and in the engineering sciences. In this work we prove a large deviation principle…

Probability · Mathematics 2016-04-18 Amarjit Budhiraja , Pierre Nyquist

In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…

Chemical Physics · Physics 2021-01-27 Tyler J. Hughes , Robert A. Shaw , Salvy P. Russo

We give an introduction to discrete functional analysis techniques for stationary and transient diffusion equations. We show how these techniques are used to establish the convergence of various numerical schemes without assuming…

Numerical Analysis · Mathematics 2016-02-25 Jerome Droniou

This paper studies large deviation principles and weak convergence, both at the level of finite-dimensional distributions and in functional form, for a class of continuous, isotropic, centered Gaussian random fields defined on the unit…

Probability · Mathematics 2026-01-09 Simmaco Di Lillo , Claudio Macci , Barbara Pacchiarotti

Recent works have shown that high probability metrics with stochastic gradient descent (SGD) exhibit informativeness and in some cases advantage over the commonly adopted mean-square error-based ones. In this work we provide a formal…

Machine Learning · Computer Science 2022-11-03 Dragana Bajovic , Dusan Jakovetic , Soummya Kar