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We develop an approach to apply Wang-Landau algorithm to multicomponent alloys in semi-grand-canonical ensemble. Although the Wang-Landau algorithm has great advantages over conventional sampling methods, there are few applications to…
We introduce a generic, parallel Wang-Landau method that is naturally suited to implementation on massively parallel, petaflop supercomputers. The approach introduces a replica-exchange framework in which densities of states for overlapping…
When studying the thermodynamic properties of mesoscopic systems the most appropriate microcanonical entropy is the volume entropy, i.e. the logarithm of the volume of phase space enclosed by the hypersurface of constant energy. For systems…
Metasurfaces based on gap surface-plasmon resonators allow one to arbitrarily control the phase, amplitude and polarization of reflected light with high efficiency. However, the performance of densely-packed metasurfaces is reduced, often…
In finite-size scaling analyses of Monte Carlo simulations of second-order phase transitions one often needs an extended temperature/energy range around the critical point. By combining the replica-exchange algorithm with cluster updates…
We demonstrate particle clustering on macroscopic scales in a coupled nonequilibrium system where two species of particles are advected by a fluctuating landscape and modify the landscape in the process. The phase diagram generated by…
Many new possibilities to observe and use novel physical effects are discovered at so called exceptional points (EPs). This is done by using parity-time (PT) -symmetric non-Hermitian systems and balancing gains and losses. When combined…
Microcanonical analysis is a powerful method for studying phase transitions of finite-size systems. This method has been used so far only for studying phase transitions of equilibrium systems, which can be described by microcanonical…
High-quality potential energy surfaces (PES) are a prerequisite for quantitative atomistic simulations, with both quantum and classical dynamics approaches. The ultimate test for the validity of a PES are comparisons with judiciously chosen…
We propose a new generalized-ensemble algorithm, which we refer to as the multicanonical-multioverlap algorithm. By utilizing a non-Boltzmann weight factor, this method realizes a random walk in the multi-dimensional, energy-overlap space…
We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble…
The axial next-nearest-neighbour Ising (ANNNI) model of finite thickness is studied. Using mean-field theory, Monte Carlo simulations, and low-temperature analyses, phase diagrams are determined, with a distinct phase diagram for each film…
A framework is presented for carrying out simulations of equilibrium systems in the microcanonical ensemble using annealing in an energy ceiling. The framework encompasses an equilibrium version of simulated annealing, population annealing…
A novel approach designed to directly estimate microcanonical quantities from energy histograms is proposed, which enables the immediate systematic identification and classification of phase transitions in physical systems of any size by…
The replica exchange method is a powerful tool for overcoming slow relaxation in molecular simulations, but its efficiency depends strongly on the choice of the number and interval of replicas and their exchange probabilities. Here, we…
Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
We present a novel method for the accurate numerical determination of the phase behavior of fluid mixtures having large particle size asymmetries. By incorporating the recently developed geometric cluster algorithm within a restricted Gibbs…
We implemented a parallel version of the multicanonical algorithm and applied it to a variety of systems with phase transitions of first and second order. The parallelization relies on independent equilibrium simulations that only…
We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more…