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Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
High-order harmonic generation (HHG) in aligned linear molecules can offer valuable information about strong-field interactions in lower-lying molecular orbitals, but extracting this information is difficult for three-dimensional molecular…
Out-of-distribution (OOD) detection is crucial for the safety and reliability of artificial intelligence algorithms, especially in the medical domain. In the context of the Medical OOD (MOOD) detection challenge 2023, we propose a pipeline…
The bulk-disclination correspondence (BDC) is a fundamental concept in Hermitian systems that has been widely applied to predict disclination states. Recently, disclination states have also been observed and experimentally verified in…
We propose a protein model based on a hierarchy of constraints that force the protein to follow certain pathways when changing conformation. The model exhibits a first order phase transition, cooperativity and is exactly solvable. It also…
We calculate the out-of-time-ordered correlation function (OTOC) of a single impurity qubit coupled to fully a connected many-particle system such as a bosonic Josephson junction or spins with long-range interactions. In these systems the…
Deep Learning (DL) models tend to perform poorly when the data comes from a distribution different from the training one. In critical applications such as medical imaging, out-of-distribution (OOD) detection helps to identify such data…
Many physical systems involve two types of orientational order, which are coupled together. For example, ferroelectric nematic liquid crystals have coupled polar and nematic order, and tilted hexatic phases have coupled polar and hexatic…
This paper focuses on a significant yet challenging task: out-of-distribution detection (OOD detection), which aims to distinguish and reject test samples with semantic shifts, so as to prevent models trained on in-distribution (ID) data…
This work presents a novel theoretical description of the non-equilibrium thermodynamics of charge separation process in organic solar cells (OSCs). Using the theory of stochastic thermodynamics, we connect the phonon-assisted dynamics and…
We consider a 3-dimensional (3D) non-Hermitian exceptional line semimetal model and take open boundary conditions in x, y, and z directions separately. In each case, we calculate the parameter regions where the bulk-boundary correspondence…
We establish homogenization for nondegenerate viscous Hamilton-Jacobi equations in one space dimension when the diffusion coefficient $a(x,\omega) > 0$ and the Hamiltonian $H(p,x,\omega)$ are general stationary ergodic processes in $x$. Our…
Computational hemodynamics models are becoming increasingly useful in the management and prognosis of complex, multiscale pathologies, including those attributed to the development of pulmonary vascular disease. However, diseases like…
The out-of-time-ordered correlators (OTOCs) have been proposed and widely used recently as a tool to define and describe many-body quantum chaos. Here, we develop the Keldysh non-linear sigma model technique to calculate these correlators…
The effect of the the $c$ axis compression on the electronic structure and superconducting properties of the HTSC cuprate La$_{2-x}$Sr$_x$CuO$_4$ at different doping is investigated. The electronic structure of quasiparticle excitations is…
In optimal control problems of control-affine systems, whose solutions are bang-bang or singular type, verification of optimality using the Hamilton-Jacobi-Bellman (HJB) equation involves the computation of partial derivatives of switching…
In recent years the importance of Smart Healthcare cannot be overstated. The current work proposed to expand the state-of-art of smart healthcare in integrating solutions for Obsessive Compulsive Disorder (OCD). Identification of OCD from…
The paper considers heat conduction in a model chain of composite particles with hard core and elastic external shell. Such model mimics three main features of realistic interatomic potentials - hard repulsive core, quasilinear behavior in…
A molecular understanding of how protein function is related to protein structure will require an ability to understand large conformational changes between multiple states. Unfortunately these states are often separated by high free energy…
Recently, the out-of-time-ordered correlator (OTOC) has gained much attention as an indicator of quantum chaos. In the semi-classical limit, its exponential growth rate resembles the classical Lyapunov exponent. The quantum-classical…