Related papers: Cluster pair correlation function of simple fluids…
We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We…
We study hydrodynamic limits of the cluster coagulation model; a coagulation model introduced by Norris [$\textit{Comm. Math. Phys.}$, 209(2):407-435 (2000)]. In this process, pairs of particles $x,y$ in a measure space $E$, merge to form a…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
The method for calculation of the correlation functions of the Ising-type systems with short-range interaction and with arbitrary value of spin is developed within cluster approximation. For the Ising model (spin $S^z=\pm1$) the expressions…
We present an alternative derivation of the pair correlation function for simple classical fluids by using a variational approach. That approach involves the conditional probability p(3,..., N /1, 2) of an undefined system of N particles…
Cluster Perturbation Theory (CPT) is a computationally economic method commonly used to estimate the momentum and energy resolved single-particle Green's function. It has been used extensively in direct comparisons with experiments that…
Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector…
Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…
We show how to detect entanglement with criteria built from simple two-body correlation terms. Since many natural Hamiltonians are sums of such correlation terms, our ideas can be used to detect entanglement by energy measurement. Our…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
In this work, we assess the accuracy of dielectric-dependent hybrid density functionals and many-body perturbation theory methods for the calculation of electron affinities of small water clusters, including hydrogen-bonded water dimer and…
Some methods for the convergence acceleration of the M{\o}ller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by…
Theoretical calculations based on the Dirac--Coulomb--Breit relativistic coupled cluster method have been carried out for the electron affinities and ionization potentials of the superheavy element nihonium (Nh) and its lighter homologues…
An effective description for spherical nanoparticles in a fluid of point particles is presented. The points inside the nanoparticles and the point particles are assumed to interact via spherically symmetric additive pair potentials, while…
We study dynamics of clustering in systems containing active particles that are immersed in an explicit solvent. For this purpose we have adopted a hybrid simulation method, consisting of molecular dynamics and multi-particle collision…
We derive an exact, simple relation between the average number of clusters and the wrapping probabilities for two-dimensional percolation. The relation holds for periodic lattices of any size. It generalizes a classical result of Sykes and…
The dependencies of charged particle pseudorapidity density and transverse energy pseudorapidity density at midrapidity on the collision energy and on the number of nucleon participants, or centrality, measured in nucleus-nucleus collisions…
We search for approximate, but analytic solutions of the pairing problem for one pair of nucleons in many levels of a potential well. For the collective energy a general formula, independent of the details of the single particle spectrum,…
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an…