Related papers: A Multiscale Factorization Method for Simulating M…
We present a fast, hierarchical, and adaptive algorithm for Metropolis Monte Carlo simulations of systems with long-range interactions that reproduces the dynamics of a standard implementation exactly, i.e., the generated configurations and…
We consider the problem of detecting jumps in an otherwise smoothly evolving trend whilst the covariance and higher-order structures of the system can experience both smooth and abrupt changes over time. The number of jump points is allowed…
The number of resident space objects is rising at an alarming rate. Mega-constellations and breakup events are proliferating in most orbital regimes, and safe navigation is becoming increasingly problematic. It is important to be able to…
We present a method which extends Monte Carlo studies to situations that require a large dynamic range in particle number. The underlying idea is that, in order to calculate the collisional evolution of a system, some particle interactions…
In collider physics, jet algorithms are a ubiquitous tool for clustering particles into discrete jet objects. Event shapes offer an alternative way to characterize jets, and one can define a jet multiplicity event shape, which can take on…
The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom are rescaled by a properly chosen random factor. The…
We introduce novel algorithms for the quantum simulation of molecular systems which are asymptotically more efficient than those based on the Trotter-Suzuki decomposition. We present the first application of a recently developed technique…
While several numerical techniques are available for predicting the dynamics of non-Markovian open quantum systems, most struggle with simulations for very long memory and propagation times, e.g., due to superlinear scaling with the number…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
Recent experimental progress have revealed Meissner and Vortex phases in low-dimensional ultracold atoms systems. Atomtronic setups can realize ring ladders, while explicitly taking the finite size of the system into account. This enables…
Recent work has deployed linear combinations of unitaries techniques to reduce the cost of fault-tolerant quantum simulations of correlated electron models. Here, we show that one can sometimes improve upon those results with optimized…
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
The properties of Mn-doped GaAs are studied at several doping levels and hole compensations, using a real-space Hamiltonian on an fcc lattice that reproduces the valence bands of undoped GaAs. Large-scale Monte Carlo (MC) simulations on a…
This paper discusses the multiscale approach and the convergence of the time-dependent Maxwell-Schr\"{o}dinger system with rapidly oscillating discontinuous coefficients arising from the modeling of a heterogeneous nanostructure with a…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…
In this work, we present a multiple-scale perturbation technique suitable for the study of open quantum systems, which is easy to implement and in few iterative steps allows us to find excellent approximate solutions. For any time-local…
Colloidal systems offer unique opportunities for the study of phase formation and structure since their characteristic length scales are accessible to visible light. As a model system the two dimensional assembly of colloidal magnetic and…
In this work we propose a hierarchy of Monte Carlo methods for sampling equilibrium properties of stochastic lattice systems with competing short and long range interactions. Each Monte Carlo step is composed by two or more sub - steps…