Related papers: Optimizing the Structure of Acene Clusters
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 study the energy landscapes of particles with short-range attractive interactions as the range of the interactions increases. Starting with the set of local minima for $6\leq N\leq12$ hard spheres that are "sticky", i.e. they interact…
The energy gap between the lowest-lying singlet and triplet states is an important quantity in chemical photocatalysis, with relevant applications ranging from triplet fusion in optical upconversion to the design of organic light-emitting…
Certain models with purely repulsive pair interactions can form cluster crystals with multiply-occupied lattice sites. Simulating these models' equilibrium properties is, however, quite challenging. Here, we develop an expanded…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…
We identify all possible classes of solutions for two-component Bose-Einstein condensates (BECs) within the Thomas-Fermi (TF) approximation, and check these results against numerical simulations of the coupled Gross-Pitaevskii equations…
A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
The elastic p-12C scattering at low energies is studied by using a cluster effective field theory (EFT), where the low-lying resonance states (s1/2, p3/2, d5/2) of 13N are treated as pertinent degrees of freedom. The low-energy constants of…
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…
Colloids can acquire a dipolar interaction in the presence of an external electric field. At high field strength, the particles form strings in the field direction. However at weaker field strength, competition with isotropic interactions…
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…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…
We have studied by Monte Carlo simulations the thermal behaviour of a small (N=13 particles) cluster described by a Heisenberg model, including nearest-neighbour ferromagnetic interactions and radial surface anisotropy, in an applied…
We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab supercell technique and cluster models with…
A method to simulate local properties and processes in crystals with impurities via constructing cluster models within the frame of the compound-tunable embedding potential (CTEP) and highly-accurate {\it ab initio} relativistic…
Free energy landscapes provide insights into conformational ensembles of biomolecules. In order to analyze these landscapes and elucidate mechanisms underlying conformational changes, there is a need to extract metastable states with…
We report a detailed study of the stationary points (zero-force points) of the potential energy surface (PES) of a model structural glassformer. We compare stationary points found with two different algorithms (eigenvector following and…
Minijets provide useful information on parton interactions in the low transverse-momentum (low-$p_T$) region. Because minijets produce clusters, we study the clustering properties of produced particles in high-energy $pp$ collisions as a…
Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed-phase for various experimental observables ranging from…