Related papers: Hybrid expansions for local structural relaxations
Dynamical behavior of the clusters during relaxation is studied in two-dimensional Potts model using cluster algorithm. Average cluster size and cluster formation velocity are calculated on two different lattice sizes for different number…
We propose a variant of the Simulated Annealing method for optimization in the multivariate analysis of differentiable functions. The method uses global actualizations via the Hybrid Monte Carlo algorithm in their generalized version for…
We introduce a compact cluster expansion method, constructed over Jacobi and Legendre polynomials, to generate highly accurate and flexible machine-learning force fields. The constituent many-body contributions are separated, interpretable…
Partial pair-correlation functions of colloidal suspensions with continuous polydispersity can be challenging to characterize from optical microscopy or computer simulation data due to inadequate sampling. As a result, it is common to adopt…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
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…
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the…
The physics of crystalline membranes, i.e. fixed-connectivity surfaces embedded in three dimensions and with an extrinsic curvature term, is very rich and of great theoretical interest. To understand their behavior, numerical simulations…
We present a generalization of the recently proposed variational cluster perturbation theory to extended Hubbard models at half filling with repulsive nearest neighbor interaction. The method takes into account short-range correlations…
A simple pair potential, which equilibrium pair separation can be varied under a fixed interaction range, has been proposed. The new potential can make both face-centered-cubic(fcc) and body-centered-cubic(bcc) structure stable by simply…
The superior properties of high-entropy multi-functional materials are strongly connected with their atomic heterogeneity through many different local atomic interactions. The detailed element-specific studies on a local scale can provide…
A new relaxation approach is proposed which allows for the description of stress- and strain-softening at finite strains. The model is based on the construction of a convex hull replacing the originally non-convex incremental stress…
We explore two complementary modifications of the hybridization-expansion continuous-time Monte Carlo method, aiming at large multi-orbital quantum impurity problems. One idea is to compute the imaginary-time propagation using a matrix…
In the mode coupling theory of the liquid to glass transition the long time structural relaxation follows from equations solely determined by equilibrium structural parameters. The present extension of these structural relaxation equations…
Traditionally, interatomic potentials assume local bond formation supplemented by long-range electrostatic interactions when necessary. This ignores intermediate range multi-atom interactions that arise from the relaxation of the electronic…
Recent years have seen the development of two types of non-local extensions to the single-site dynamical mean field theory. On one hand, cluster approximations, such as the dynamical cluster approximation, recover short-range…
We consider the sampling of the coupled cluster expansion within stochastic coupled cluster theory. Observing the limitations of previous approaches due to the inherently non-linear behaviour of a coupled cluster wavefunction representation…
A simple three-dimensional model of a fluid whose constituent particles interact via a short range attractive and long range repulsive potential is used to model the aggregation into large spherical-like clusters made up of hundreds of…
We study the extended Hubbard model away from half-filling on a two-dimensional square lattice using cluster dynamical mean field theory on clusters of size $8$. We show that the model exhibits metallic, compressible charge ordered, and…
This paper introduces a novel ansatz-based technique for solution of the Hubbard model over two length scales. Short range correlations are treated exactly using a dynamical cluster approximation QMC simulation, while longer-length-scale…