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We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We analyze the kinematics of multigrid Monte Carlo algorithms by investigating acceptance rates for nonlocal Metropolis updates. With the help of a simple criterion we can decide whether or not a multigrid algorithm will have a chance to…
We present a nonlocal Monte Carlo algorithm with particle swaps that greatly accelerates thermalization of soft sphere binary mixtures in the glassy region. Our first results show that thermalization of systems of hundreds of particles is…
This paper applies the multibond graph approach for rigid multibody systems to model the dynamics of general spatial mechanisms. The commonly used quick return mechanism which comprises of revolute as well as prismatic joints has been…
Numerous concise models such as preferential attachment have been put forward to reveal the evolution mechanisms of real-world networks, which show that real-world networks are usually jointly driven by a hybrid mechanism of multiplex…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
Monte Carlo simulation using a combination of Wang Landau (WL) and Transition Matrix (TM) Monte Carlo algorithms to simulate two lattice spin models with continuous energy is described. One of the models, the one dimensional Lebwohl-Lasher…
The use of balanced crossover operators in Genetic Algorithms (GA) ensures that the binary strings generated as offsprings have the same Hamming weight of the parents, a constraint which is sought in certain discrete optimization problems.…
Visual recognition algorithms are required today to exhibit adaptive abilities. Given a deep model trained on a specific, given task, it would be highly desirable to be able to adapt incrementally to new tasks, preserving scalability as the…
In experimentally realistic situations, quantum systems are never perfectly isolated and the coupling to their environment needs to be taken into account. Often, the effect of the environment can be well approximated by a Markovian master…
We introduce a `virtual-move' Monte Carlo (VMMC) algorithm for systems of pairwise-interacting particles. This algorithm facilitates the simulation of particles possessing attractions of short range and arbitrary strength and geometry, an…
The availability of data sets with large numbers of variables is rapidly increasing. The effective application of Bayesian variable selection methods for regression with these data sets has proved difficult since available Markov chain…
A co-polycondensation reaction is discussed analytically and by Monte-Carlo simulations where two reactive units compete for reactions with an alternating third reactive unit, whereby irreversible reactions replace bonds which are able to…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
Reversible crosslinking is a design paradigm for polymeric materials, wherein they are microscopically reinforced with chemical species that form transient crosslinks between the polymer chains. Besides the potential for self-healing,…
Obtaining reliable estimates of the statistical properties of complex macromolecules by computer simulation is a task that requires high computational effort as well as the development of highly efficient simulation algorithms. We present…
Many real-world systems studied are governed by complex, nonlinear dynamics. By modeling these dynamics, we can gain insight into how these systems work, make predictions about how they will behave, and develop strategies for controlling…
Existing results on cooperative control of multi-agent systems with unknown control directions require that the underlying topology is either fixed with a strongly connected graph or switching between different strongly connected graphs.…
The topology transition problem of transmission networks is becoming increasingly crucial with topological flexibility more widely leveraged to promote high renewable penetration. This paper proposes a novel methodology to address this…
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the properties of a system perturbed by an external harmonic…