Related papers: A local order metric for condensed phase environme…
We investigate the microscopic origin of water's anomalies by inspecting the hydrogen bond network (HBN) and the spatial organization of low-density-liquid (LDL) like and high-density-liquid (HDL) like environments. Specifically, we…
The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
There are at least three fundamental states of matter, depending upon temperature and pressure: gas, liquid, and solid (crystal). These states are separated by first-order phase transitions between them. In both gas and liquid phases the…
The study of S-box properties relations is an interesting problem. In this work we develop and apply a local search method to create trajectories over S-box space. These trajectories shows the existence of an strong linear correlation…
The latent space of normalizing flows must be of the same dimensionality as their output space. This constraint presents a problem if we want to learn low-dimensional, semantically meaningful representations. Recent work has provided…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
The isothermal compressibility (i.e., the asymptotic number variance) of equilibrium liquid water as a function of temperature is minimal near ambient conditions. This anomalous non-monotonic temperature dependence is due to a balance…
We investigate mutual local chain order in systems of fully flexible polymer melts in a simple generic bead-spring model. The excluded-volume interaction together with the connectivity leads to local ordering effects which are independent…
In this paper, we focus on model reduction of biomolecular systems with multiple time-scales, modeled using the Linear Noise Approximation. Considering systems where the Linear Noise Approximation can be written in singular perturbation…
The numerical approximation of dynamic poroelasticity, modeling flow in deformable porous media, by a family of continuous space-time finite element methods is investigated. Equal order approximation in space without any further…
We put forward and demonstrate experimentally a {\it quantum-inspired} protocol that allows to quantify the degree of similarity between two spatial shapes embedded in two optical beams without the need to measure the amplitude and phase…
We present a detailed study of the spatial self-organization of laser-driven atoms in an optical cavity, an effect predicted on the basis of numerical simulations [P. Domokos and H. Ritsch, Phys. Rev. Lett. 89, 253003 (2002)] and observed…
Recently, machine learning potentials have been advanced as candidates to combine the high-accuracy of quantum mechanical simulations with the speed of classical interatomic potentials. A crucial component of a machine learning potential is…
Whereas knowledge of a crystalline material's unit cell is fundamental to understanding the material's properties and behavior, there are not obvious analogues to unit cells for disordered materials despite the frequent existence of…
In recent years, large-scale numerical simulations played an essential role in estimating the effects of explosion events in urban environments, for the purpose of ensuring the security and safety of cities. Such simulations are…
We consider the sequential change-point detection problem of detecting changes that are characterized by a subspace structure. Such changes are frequent in high-dimensional streaming data altering the form of the corresponding covariance…
We analyze the properties of order parameters measuring synchronization and phase locking in complex oscillator networks. First, we review network order parameters previously introduced and reveal several shortcomings: none of the…
We study numerically the crystallization of a hard-sphere mixture with 8\% polydispersity. Although often used as a model glass former, for small system sizes we observe crystallization in molecular dynamics simulations. This opens the…
We study dynamic self-organisation and order-disorder transitions in a two-dimensional system of self-propelled particles. Our model is a variation of the Vicsek model, where particles align the motion to their neighbours but repel each…