Related papers: Cluster transfer matrix method for the single elec…
The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy…
We present a new approximation to ionic conductivity well suited to dynamical atomic-scale simulations, based on the Nernst-Einstein equation. In our approximation, ionic aggregates constitute the elementary charge carriers, and are…
We introduce a new method for performing clustering with the aim of fitting clusters with different scatters and weights. It is designed by allowing to handle a proportion $\alpha$ of contaminating data to guarantee the robustness of the…
The technique of polarized neutron scattering is reviewed with emphasis on applications. Many examples of the usefulness of the method in various fields of physics are given like the determination of spin density maps, measurement of…
Clustered standard errors and approximate randomization tests are popular inference methods that allow for dependence within observations. However, they require researchers to know the cluster structure ex ante. We propose a procedure to…
We present a coupled cluster and linear response theory to compute properties of many-electron systems at non-zero temperatures. For this purpose, we make use of the thermofield dynamics, which allows for a compact wavefunction…
A formal derivation of the polarization correlations between the incident electron and the scattered electron is given for a general class of transition operators. In correspondence to the case of bremsstrahlung emission, three sum rules…
The counterion-condensation transition at charged cylinders is studied using Monte-Carlo simulation methods. Employing logarithmically rescaled radial coordinates, large system sizes are tractable and the critical behavior is determined by…
A novel framework for consensus clustering is presented which has the ability to determine both the number of clusters and a final solution using multiple algorithms. A consensus similarity matrix is formed from an ensemble using multiple…
In online clustering problems, there is often a large amount of uncertainty over possible cluster assignments that cannot be resolved until more data are observed. This difficulty is compounded when clusters follow complex distributions, as…
Sequential Monte Carlo methods, also known as particle methods, are a popular set of techniques for approximating high-dimensional probability distributions and their normalizing constants. These methods have found numerous applications in…
Monte Carlo algorithms are frequently used in atomistic simulations, including for computation of magnetic parameter temperature dependences in multiscale simulations. Even though parallelization strategies for Monte Carlo simulations of…
We propose the generalization of a known established empirically (Wahl W. and Wucher A. Nucl. Instrum. Meth. B 94, 36(1994)) power law, describing relative mass-spectra of neutral sputtered clusters, on the cases of arbitrary cluster…
We use a large cell Monte Carlo Renormalization procedure, to compute the critical exponents of a system of growing linear polymers. We simulate the growth of non-intersecting chains in large MC cells. Dense regions where chains get in each…
We present a Monte Carlo method for computing the renormalized coupling constants and the critical exponents within renormalization theory. The scheme, which derives from a variational principle, overcomes critical slowing down, by means of…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
The apparent discrepancy between the Rosenbluth and the polarization transfer method for the ratio of the electric to magnetic proton form factors can be explained by a two-photon exchange correction which does not destroy the linearity of…
We present a global optimization algorithm for clustering data given the ratio of likelihoods that each pair of data points is in the same cluster or in different clusters. To define a clustering solution in terms of pairwise relationships,…
The transition from n = 0 to n = 2 is revealed where n is the number of components of ordering field. The critical exponents are estimated. In frameworks of scaling theory of phase transitions and critical phenomena the results obtained are…
The static electric dipole polarizability of $\mathrm{Na_N}$ clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for $2\le N \le 20$, including the ionic structure of the…