Related papers: Cluster pair correlation function of simple fluids…
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…
A simple, practical model for computing the equilibrium thermodynamics and structure of jellium by classical strong coupling methods is proposed. An effective pair potential and coupling constant are introduced, incorporating the ideal gas,…
We consider the two dimensional $Q-$ random-cluster Potts model on the torus and at the critical point. We study the probability for two points to be connected by a cluster for general values of $Q\in [1,4]$. Using a Conformal Field Theory…
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…
We develop an efficient numerical algorithm for the identification of a large number of saddle points of the potential energy function of Lennard- Jones clusters. Knowledge of the saddle points allows us to find many thousand adjacent…
A new method in which the energy and mass of elementary particles can be calculated is presented. Gluon gluon interactions within a single elementary particle are considered, and the number of possible interactions per particle is…
Particle systems interacting with a soft repulsion, at thermal equilibrium and under some circumstances, are known to form cluster crystals, i.e. periodic arrangements of particle aggregates. We study here how these states are modified by…
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…
The nuclear interaction is responsible for keeping neutrons and protons joined in an atomic nucleus. Phenomenological nuclear potentials, fitted to experimental data, allow one to know about the nuclear behaviour with more or less success…
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA)…
We propose a simple and accurate model for the electron static structure factors (and corresponding pair-correlation functions) of the 3D unpolarized homogeneous electron gas. Our spin-resolved pair-correlation function is built up with a…
The binding of clusters of metal nanoparticles is partly electrostatic. We address difficulties in calculating the electrostatic energy when high charging energies limit the total charge to a single quantum, entailing unequal potentials on…
A microscopic description of nuclei is important to understand the nuclear shell-model from fundamental principles. This is difficult to achieve for more than the lightest nuclei without an effective approximation scheme. The purpose of…
We derive general expressions for non-energy weighted and energy-weighted cluster sum rules for systems of three charged particles. The interferences between pairs of particles are found to play a substantial role. The energy-weighted sum…
We develop a method to construct a microscopic optical potential from chiral interactions for nucleon-nucleus scattering. The optical potential is constructed by combining the Green's function approach with the coupled-cluster method. To…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Using many-body perturbation theory and coupled-cluster theory, we calculate the ground-state energy of He-4 and O-16. We perform these calculations using a no-core G-matrix interaction derived from a realistic nucleon-nucleon potential.…
We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginary time integration and is closely related to the thermal…
Performing analytic of household load curves (LCs) has significant value in predicting individual electricity consumption patterns, and hence facilitate developing demand-response strategy, and finally achieve energy efficiency improvement…
We report on numerical procedures for, and preliminary results on the search for, tunnelling centres in Lennard-Jones clusters, seen as simple model systems of glasses. Several of the double-well potentials identified are good candidates to…