Related papers: Close-Packing of Clusters: Application to Al_100
Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at…
A simple ``brute-force'' parallelisation procedure for the computational implementation of high-order coupled cluster method (CCM) calculations is presented here. This approach is investigated and illustrated by an application of high-order…
We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…
The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract…
The one-dimensional contact process with weak to intermediate quenched disorder in its transmission rates is investigated via quasi-stationary Monte Carlo simulation. We address the contested questions of both the nature of dynamical…
We present a new combinatorial method for the calculation of the nuclear level density. It is based on a Monte Carlo technique, in order to avoid a direct counting procedure which is generally impracticable for high-A nuclei. The Monte…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…
We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the…
Monte Carlo simulations are a powerful tool to investigate the thermodynamic properties of atomic systems. In practice however, sampling of the complete configuration space is often hindered by high energy barriers between different regions…
The configurational and melting properties of large two-dimensional clusters of charged classical particles interacting with each other via the Coulomb potential are investigated through the Monte Carlo simulation technique. The particles…
The two-dimensional Falicov-Kimball (FK) model is analyzed using Monte Carlo method. In the case of concentrations of both itinerant and localized particles equal to 0.5 we determine temperature dependence of specific heat, charge density…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
An analysis of the $\alpha$ + core properties of $^{104}$Te along with a global discussion on the $\alpha$-cluster structure above the double-shell closures is presented from the viewpoint of the local potential model. The $\alpha$ + core…
We describe collective-move Monte Carlo algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional Monte Carlo simulations…
We present an {\it ab initio} calculation of small numbers of trapped, strongly interacting fermions using the Green's Function Monte Carlo method (GFMC). The ground state energy, density profile and pairing gap are calculated for particle…
Nuclear level densities are crucial for estimating statistical nuclear reaction rates. The shell model Monte Carlo method is a powerful approach for microscopic calculation of state densities in very large model spaces. However, these state…
Computational modeling of contact is fundamental to many engineering applications, yet accurately and efficiently solving complex contact problems remains challenging. In this work, we propose a new contact algorithm that computes contact…
Accurate quantum Monte Carlo calculations of ground and low-lying excited states of light p-shell nuclei are now possible for realistic nuclear Hamiltonians that fit nucleon-nucleon scattering data. At present, results for more than 30…
We review recent advances in the shell model Monte Carlo approach for the microscopic calculation of statistical and collective properties of nuclei. We discuss applications to the calculation of (i) level densities in nickel isotopes,…