Related papers: Cluster pair correlation function of simple fluids…
We recently developed a scheme to use low-cost calculations to find a single twist angle where the couple cluster doubles energy of a single calculation matches the twist-averaged coupled cluster doubles energy in a finite unit cell. We…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
An approach is developed, combining the ideas of quantum statistical mechanics and multichannel theory of scattering, for treating statistical systems whose constituents can possess different bound states realized as compact clusters. The…
S-wave pairing in neutron matter is studied within an extension of correlated basis function (CBF) theory to include the strong, short range spatial correlations due to realistic nuclear forces and the pairing correlations of the Bardeen,…
We propose a new approach to the problem of defining the degree of entanglement between two particles in a pure state with Hilbert spaces of arbitrary finite dimensions. The central idea is that entanglement gives rise to correlations…
Using state-of-the-art rare-event sampling simulations, we precisely characterize the nucleation of liquid droplets from a supersaturated Lennard-Jones gas and uncover a key physical feature: critical clusters nucleate with a density that…
The influence of quadrupolar interactions on the structure of small clusters is investigated by adding a point quadrupole of variable strength to the Lennard-Jones potential. Competition arises between sheet-like arrangements of the…
We consider minimizers of the N-particle interaction potential energy and briefly review numerical methods used to calculate them. We consider simple pair potentials which are repulsive at short distances and attractive at long distances,…
We investigate, within a local density functional theory formalism, the interactions between like-charged polyions immersed in a confined electrolyte. We obtain a simple condition for a repulsive effective pair potential, that can be…
The induced surface charges appear to diverge when dielectric particles form close contacts. Resolving this singularity numerically is prohibitively expensive because high spatial resolution is needed. We show that the strength of this…
Nucleonic matter displays a quantum liquid structure, but in some cases finite nuclei behave like molecules composed of clusters of protons and neutrons. Clustering is a recurrent feature in light nuclei, from beryllium to nickel. For…
The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which…
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic…
A method for calculating pair correlation functions in a crystal is developed. The method is based on separating the one- and two- particle correlation functions into the symmetry conserving and the symmetry broken parts. The conserving…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
We report the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ionization potential (EOM-CCSD) of molecules. We have applied this…
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 correlation energies of various atoms in their excited-states are estimated by modelling the Coulomb hole following the previous work by Chakravorty and Clementi. The parameter in the model is fixed by making the corresponding Coulomb…
We present a closest separable state to cluster states. We start by considering linear cluster chains and extend our method to cluster states that can be used as a universal resource in quantum computation. We reproduce known results for…