Related papers: Cluster transfer matrix method for the single elec…
We use a numerically exact real-time path integral Monte Carlo scheme to compute electron transfer dynamics between two redox sites within a spin-boson approach. The case of asymmetric reactions is studied in detail in the least understood…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
The NPDGamma experiment measures the asymmetry in $\gamma$-ray emission in the capture of polarized neutrons on liquid parahydrogen. The beam polarization is measured using $^3$He spin analysis, but this measurement does not account for the…
Light transfer in gradient-index media generally follows curved ray trajectories, which will cause light beam to converge or diverge during transfer and induce the rotation of polarization ellipse even when the medium is transparent.…
The fragmentation of multiply charged atomic sodium clusters of mass 200 is investigated using the Micro-canonical Metropolis Monte Carlo (MMMC) statistical technique for excitation energies up to 200 eV and for cluster charges up to $+9e$.…
We introduce a new numerical method for the solution of self-consistent equations in the cluster mean-field theory. The method uses the density matrix renormalization group method to solve the associated cluster problem. We obtain an…
We present a Monte Carlo method to compute efficiently susceptibilites or covariances of two physical variables. The method relies on a generalization of the exchange cluster algorithm to any model of interacting particles with any $2$-body…
For high dimensional data, where P features for N objects (P >> N) are represented in an NxP matrix X, we describe a clustering algorithm based on the normalized left Gram matrix, G = XX'/P. Under certain regularity conditions, the rows in…
We use a cluster ensemble to determine the number of clusters, k, in a group of data. A consensus similarity matrix is formed from the ensemble using multiple algorithms and several values for k. A random walk is induced on the graph…
Using a cluster-flipping Monte Carlo algorithm combined with a generalization of the histogram reweighting scheme of Ferrenberg and Swendsen, we have studied the equilibrium properties of the thermal random-field Ising model on a cubic…
We present the DIRTY radiative transfer model in this paper and a companion paper. This model computes the polarized radiative transfer of photons from arbitrary distributions of stars through arbitrary distributions of dust using Monte…
By molecular dynamics simulations and free energy calculations based on Monte Carlo method, the detailed balance between Pt cluster isomers was investigated. For clusters of n<=50, stationary equilibrium is achieved in 100 ns in the…
In this work, we developed an efficient approach to compute ensemble averages in systems with pairwise-additive energetic interactions between the entities. Methods involving full enumeration of the configuration space result in exponential…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
The cactus approximation in the cluster variation method is applied to the spin ice system with nearest neighbor ferromagnetic coupling. The temperature dependences of the entropy and the specific heat show qualitatively good agreement with…
We present a new and general Monte Carlo iteration method for generalized ensembles. It consists of two elements: (1) a simple algorithm to distinguish between distributions arising from respectively equilibrium- and non-equilibrium…
Although histogram methods have been extremely effective for analyzing data from Monte Carlo simulations, they do have certain limitations, including the range over which they are valid and the difficulties of combining data from…
An easy to implement and powerful method for the solution of 3D scattering problems that can be well described by Helmholtz equation is presented. The matrix algebra used provides excellent stability versus the number of junctions as well…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…
This paper presents a novel clustering concept that is based on jointly learned nonlinear transforms (NTs) with priors on the information loss and the discrimination. We introduce a clustering principle that is based on evaluation of a…