Published in The European Physical Journal B
In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degrees of freedom. In this paper, we discuss a recent algorithm proposed to efficiently and rigor...
Published in The European Physical Journal B
AbstractWe present a review of extended Lagrangian Born–Oppenheimer molecular dynamics and its most recent development. The molecular dynamics framework is first derived for general Hohenberg–Kohn density functional theory and it is then presented in explicit forms for thermal Hartree–Fock theory using a density matrix formalism, for self-consisten...
Published in The European Physical Journal B
In this article, we review some recent theoretical results about intrusion and extrusion of non-wetting liquids in and out of cavities of nanotextured surfaces and nanoporous materials. Nanoscale confinement allows these processes to happen at conditions which significantly differ from bulk phase coexistence. In particular, the pressure at which a ...
Published in The European Physical Journal B
AbstractBased on the phase variation compensation theory, we realize an angle-insensitive mid-infrared photonic bandgap (PBG) in a one-dimensional photonic crystal (1DPC) containing single-material semiconductor hyperbolic metamaterial layers. Under proper design, the bandwidth of the angle-insensitive (omnidirectional) mid-infrared PBG can reach 2...
Published in The European Physical Journal B
AbstractIn this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transported (energy, momentum, mass, charge). The first such principle, gauge invariance, all...
Published in The European Physical Journal B
Charts are used to measure relative success for a large variety of cultural items. Traditional music charts have been shown to follow self-organizing principles with regard to the distribution of item lifetimes, the on-chart residence times. Here we examine if this observation holds also for (a) music streaming charts (b) book best-seller lists and...
Published in The European Physical Journal B
AbstractWe review the materials science applications of the nested sampling (NS) method, which was originally conceived for calculating the evidence in Bayesian inference. We describe how NS can be adapted to sample the potential energy surface (PES) of atomistic systems, providing a straightforward approximation for the partition function and allo...
Published in The European Physical Journal B
AbstractTwo-dimensional (2D) van der Waals heterostructures (vdWHs) show great potential applications in the field of electronic and optoelectronic devices. In this work, first-principles calculations under hybrid HSE06 functional are performed to explore the electronic and optical properties of Ca(OH)2/GeC\documentclass[12pt]{minimal} \usepackage{...
Published in The European Physical Journal B
AbstractWe predict the emergence of extreme events in a parametrically driven nonlinear dynamical system using three Deep Learning models, namely Multi-Layer Perceptron, Convolutional Neural Network, and Long Short-Term Memory. The Deep Learning models are trained using the training set and are allowed to predict the test set data. After prediction...
Published in The European Physical Journal B
AbstractImaginary-time path-integral or ‘ring-polymer’ methods have been used to simulate quantum (Boltzmann) statistical properties since the 1980s. This article reviews the more recent extension of such methods to simulate quantum dynamics, summarising the chain of approximations that links practical path-integral methods, such as centroid molecu...
