Related papers: Exchange Monte Carlo for continuous-space Path Int…
A kinetic Monte Carlo (KMC) method is presented to simulate the electrodeposition of a metal on a single crystal surface of the same metal under galvanostatic conditions. This method utilizes the multi-body embedded-atom method (EAM)…
We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a…
Bose-Einstein condensation has been experimentally found to take place in finite trapped systems when one of the confining frequencies is increased until the gas becomes effectively two-dimensional (2D). We confirm the plausibility of this…
Markov chain Monte Carlo methods are primarily used for sampling from a given probability distribution and estimating multi-dimensional integrals based on the information contained in the generated samples. Whenever it is possible, more…
The basic problem in equilibrium statistical mechanics is to compute phase space average, in which Monte Carlo method plays a very important role. We begin with a review of nonlocal algorithms for Markov chain Monte Carlo simulation in…
Reliably simulating two-dimensional many-body quantum dynamics with projected entangled pair states (PEPS) has long been a difficult challenge. In this work, we overcome this barrier for low-energy quantum dynamics by developing a stable…
We build on auto-encoding sequential Monte Carlo (AESMC): a method for model and proposal learning based on maximizing the lower bound to the log marginal likelihood in a broad family of structured probabilistic models. Our approach relies…
During the past years several variance reduction techniques for Monte Carlo electron transport have been developed in order to reduce the electron computation time transport for absorbed dose distribution. We have implemented the Macro…
Hydrogen at extreme temperatures and pressures is ubiquitous throughout our universe and naturally occurs in a variety of astrophysical objects. In addition, it is of key relevance for cutting-edge technological applications, with inertial…
The response of the uniform electron gas (UEG) to an external perturbation is of paramount importance for many applications. Recently, highly accurate results for the static density response function and the corresponding local field…
The widespread popularity of replica exchange and expanded ensemble algorithms for simulating complex molecular systems in chemistry and biophysics has generated much interest in enhancing phase space mixing of these protocols, thus…
This paper proposes an efficient method for the simultaneous estimation of the state of a quantum system and the classical parameters that govern its evolution. This hybrid approach benefits from efficient numerical methods for the…
Critical phenomena of ferromagnetic transition at finite temperatures are studied in double-exchange systems. In order to investigate strong interplay between charge and spin degrees of freedom, Monte Carlo technique is applied to include…
Kinetic Monte Carlo (KMC) is an important computational tool in physics and chemistry. In contrast to standard Monte Carlo, KMC permits the description of time dependent dynamical processes and is not restricted to systems in equilibrium.…
The study of matter at extreme densities and temperatures as they occur in astrophysical objects and state-of-the art experiments with high-intensity lasers is of high current interest for many applications. While no overarching theory for…
This paper presents a systematic method for the selection of the Model Predictive Control (MPC) stage cost. We match the MPC feedback law to a proportional-integral (PI) controller, which we efficiently tune by high-performance Monte Carlo…
Residual entropy, which reflects the degrees of freedom in a system at absolute zero temperature, is crucial for understanding quantum and classical ground states. Despite its key role in explaining low-temperature phenomena and ground…
In a typical finite temperature quantum Monte Carlo (QMC) simulation, estimators for simple static observables such as specific heat and magnetization are known. With a great deal of system-specific manual labor, one can sometimes also…
With the recently emerging global interest in building a next generation of circular electron-positron colliders to study the properties of the Higgs boson, and other important topics in particle physics at ultra-high beam energies, it is…
We propose a new generalized-ensemble algorithm, which we refer to as the multibaric-multithermal Monte Carlo method. The multibaric-multithermal Monte Carlo simulations perform random walks widely both in volume space and in potential…