Related papers: Two-step Brillouin zone sampling for efficient com…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
Simulations of biophysical systems inevitably include steps that correspond to time integrations of ordinary differential equations. These equations are often related to enzyme action in the synthesis and destruction of molecular species,…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
This paper presents a generic framework for the numerical simulation of transformation-diffusion processes in complex volume geometric shapes. This work follows a previous one devoted to the simulation of microbial degradation of organic…
As a consequence of Bloch's theorem, the numerical computation of the fermionic ground state density matrices and energies of periodic Schrodinger operators involves integrals over the Brillouin zone. These integrals are difficult to…
This study proposes a computationally efficient method for optimizing multi-zone thermostatically controlled loads (TCLs) by leveraging dimensionality reduction through an auto-encoder. We develop a multi-task learning framework to jointly…
Brillouin-based optomechanical systems with high-frequency acoustic modes provide a promising platform for implementing quantum-information processing and wavelength conversion applications, and for probing macroscopic quantum effects.…
We propose a synthesis method for the design of digital twins applicable to various systems (pneumatic, hydraulic, electrical/electronic circuits). The methodology allows representing the operation of these systems through an active digital…
Solid-state high-harmonic generation (HHG) continues to attract a lot of interest. From the theory and simulation standpoint, two issues are still open; The first is the so-called transition-dipole phase problem. It has been recognized that…
Dynamics simulations of constrained particles can greatly aid in understanding the temporal and spatial evolution of biological processes such as lateral transport along membranes and self-assembly of viruses. Most theoretical efforts in…
Probabilistic Boolean networks (PBNs) is an important mathematical framework widely used for modelling and analysing biological systems. PBNs are suited for modelling large biological systems, which more and more often arise in systems…
We propose an efficient method to numerically simulate the dissipative dynamics of large numbers of quantum emitters in ordered arrays in the presence of long-range dipole-dipole interactions mediated by the vacuum electromagnetic field.…
Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…
We analyze how to exploit Brillouin scattering for the purpose of cooling opto-mechanical devices and present a quantum-mechanical theory for Brillouin cooling. Our analysis shows that significant cooling ratios can be obtained with…
We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that generalizes regular grids. Second, we introduce…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
Dynamic density functionals (DDFs) are popular tools for studying the dynamical evolution of inhomogeneous polymer systems. Here, we present a systematic evaluation of a set of diffusive DDF theories by comparing their predictions with data…
Brillouin imaging relies on the reliable extraction of subtle spectral information from hyperspectral datasets. To date, the mainstream practice has been using line fitting of spectral features to retrieve the average peak shift and…
We consider the estimation of Dirichlet Process Mixture Models (DPMMs) in distributed environments, where data are distributed across multiple computing nodes. A key advantage of Bayesian nonparametric models such as DPMMs is that they…
We present an algorithm for cluster dynamics to efficiently simulate large systems on MIMD parallel computers with large numbers of processors. The method divides physical space into rectangular cells which are assigned to processors and…