Related papers: A structural path for the icosahedra <-> fcc struc…
We discuss the feasibility of the embedded cluster approach for it ab-initio calculations of charge exchange between ions and a LiF surface. We show that the discrete density of valence states in embedded clusters converges towards the…
We reconsider the applicability of classical nucleation theory (CNT) to the calculation of the free energy of solid cluster formation in a liquid and its use to the evaluation of interface free energies from nucleation barriers. Using two…
To facilitate the analysis of pattern formation and of the related phase transitions in Bose-Einstein condensates (BECs) we present an explicit approximate mapping from the nonlocal Gross-Pitaevskii equation with cubic nonlinearity to a…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
The collective structure of atomic nuclei intermediate between spherical and quadrupole deformed structure presents challenges to theoretical understanding. However, models have recently been proposed in terms of potentials which are soft…
In this paper, we present a mathematical approach in estimating transition energy of type-I core-shell quantum dots (CSQDs) in strong and weak confinement of charge carriers within the core materials. We will do this by using effective-mass…
We present a simulation technique to evaluate the most important quantity for nucleation processes: the nucleation barrier, i.e. the free energy of formation of the critical cluster. The method is based on stabilizing a small cluster by…
A novel way to create a band structure of the quasienergy spectrum for driven systems is proposed based on the discrete symmetry in phase space. The system, e.g., an ion or ultracold atom trapped in a potential, shows no spatial…
We present results from Molecular Dynamics simulations of the thermal glass transition in a dense polymer melt. In previous work we compared the simulation data with the idealized version of mode coupling theory (MCT) and found that the…
Structural phase transitions in two vertically or horizontally coupled channels of strongly interacting particles are investigated. The particles are free to move in the $x$-direction but are confined by a parabolic potential in the…
For a system consisting of active soft spheres in three dimensions, we study the transition from a fluid where overlaps between particles can only occur for a short time after a collision to a state where clusters of overlapping particles…
A central goal of protein-folding theory is to predict the stochastic dynamics of transition paths --- the rare trajectories that transit between the folded and unfolded ensembles --- using only thermodynamic information, such as a…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
We report on a study of a finite system of classical confined particles in two-dimensions in the presence of a uniform magnetic field and interacting via a two-body repulsive potential. We develop a simple analytical method of analysis to…
Mound formation on flat and miscut crystal surfaces exhibits distinct growth behaviors. While mound structures are the predominant feature on flat surfaces, miscut surfaces display a smooth transition from meandered patterns to…
3$\alpha$-cluster structures and monopole transitions of $0^+$ states in $^{12}$C and $^{14}$C were investigated with $3\alpha$- and $^{10}$Be+$\alpha$-cluster models. A gas-like $3\alpha$ state and a bending-chain $3\alpha$ state were…
The kinetics of ordering and concurrent ordering and clustering is analyzed with an equation of motion initially developed to account for dissipative processes in quantum systems. A simplified energy eigenstructure, or…
The thermal behaviour of the 309-atom Lennard-Jones cluster, whose structure is a complete Mackay icosahedron, has been studied by parallel tempering Monte Carlo simulations. Surprisingly for a magic number cluster, the heat capacity shows…
We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…