Related papers: Cluster transfer matrix method for the single elec…
In this contribution we start by proving and generalizing a conjecture that has been established few decades ago, relating the value of the integral of the detachment/attachment density in two pictures - one accounting for…
One basic requirement of many studies is the necessity of classifying data. Clustering is a proposed method for summarizing networks. Clustering methods can be divided into two categories named model-based approaches and algorithmic…
A path integral approach has been generalized for the non-relativistic electron charge transfer processes. The charge transfer - the capture of an electron by an ion passing another atom or more generally the problem of rearrangement…
A cluster Monte Carlo method for systems of classical spins with purely dipolar couplings is presented. It is tested and applied for finite arrays of perpendicular Ising dipoles on the triangular lattice. This model is a modification with…
We present a novel specialization of the variational Monte Carlo linear method for the optimization of the recently introduced cluster Jastrow antisymmetric geminal power ansatz, achieving a lower-order polynomial cost scaling than would be…
We consider the scattering matrix approach to quantum electron transport in meso- and nano-conductors. This approach is an alternative to the more conventional kinetic equation and Green's function approaches, and often is more efficient…
We present an efficient and exact Monte Carlo algorithm to simulate reversible aggregation of particles with dedicated binding sites. This method introduces a novel data structure of dynamic bond tree to record clusters and sequences of…
We present a Monte Carlo algorithm that allows the simultaneous determination of a few extremal eigenpairs of a very large matrix without the need to compute the inner product of two vectors or store all the components of any one vector.…
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…
We introduce a simple model of active transport for an ensemble of particles driven by an external shear flow. Active refers to the fact that the flow of the particles is modified by the distribution of particles itself. The model consists…
The transfer matrix is a powerful technique that can be applied to statistical mechanics systems as, for example, in the calculus of the entropy of the ice model. One interesting way to study such systems is to map it onto a 3-color…
In this paper we present a simple model for computing single electron exchange between light nuclei. The electronic capture is pictured as a tunnelling process in a model potential. This allows to analytically compute the transmission…
The electron transport properties of hybrid ferromagnetic|normal metal structures such as multilayers and spin valves depend on the relative orientation of the magnetization direction of the ferromagnetic elements. Whereas the contrast in…
We review the Lorentz integral transform coupled-cluster method for the calculation of the electric dipole polarizability. We benchmark our results with exact hyperspherical harmonics calculations for 4He and then we move to a heavier…
We review the basic outline of the highly successful diffusion Monte Carlo technique commonly used in contexts ranging from electronic structure calculations to rare event simulation and data assimilation, and propose a new class of…
We apply ideas from the cluster method to q-count the permutations of a multiset according to the number of occurrences of certain generalized patterns, as defined by Babson and Steingrimsson. In particular, we consider those patterns with…
The net charge of solvated entities, ranging from polyelectrolytes and biomolecules to charged nanoparticles and membranes, depends on the local dissociation equilibrium of individual ionizable groups. Incorporation of this phenomenon,…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
Coherent charge transfer in a linear array of tunnel-coupled quantum dots, electrostatically coupled to external gates, is investigated using the Bethe ansatz for a symmetrically biased Hubbard chain. Charge polarization in this correlated…