Related papers: Real-time tracking the energy flow in cluster form…
Wet granular materials are characterized by a defined bond energy in their particle interaction such that breaking a bond implies an irreversible loss of a fixed amount of energy. Associated with the bond energy is a nonequilibrium…
We investigate the dynamics of deposition of small Na clusters on MgO(001) surface. A hierarchical modeling is used combining Quantum Mechanical with Molecular Mechanical (QM/MM) description. Full time-dependent density-functional theory is…
The most interesting step of condensation is the cluster formation up to the critical size. In a closed system, this is an instationary process, as the vapour is depleted by the emerging liquid phase. This imposes a limitation on direct…
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
We employ force-field molecular dynamics simulations to investigate the kinetics of nucleation to new liquid or solid phases in a dense gas of particles, seeded with ions. We use precise atomic pair interactions, with physically correct…
The observation of chemical reactions on the time scale of the motion of electrons and nuclei has been made possible by lasers with ever shortened pulse lengths. Superfluid helium represents a special solvent that permits the synthesis of…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
Active particles are non-equilibrium entities that uptake energy and convert it into self-propulsion. A dynamically rich class of inertial active particles having features of wave-particle coupling and wave memory are walking/superwalking…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…
Magnetic clusters, i.e., assemblies of a finite number (between two or three and several hundred) of interacting spin centers which are magnetically decoupled from their environment, can be found in many materials ranging from inorganic…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
When dissipative particles are left alone, their fluctuation energy decays due to collisional interactions, clusters build up and grow with time until the system size is reached. When the effective dissipation is strong enough, this may…
The motion of electrons and nuclei in photochemical events often involve conical intersections, degeneracies between electronic states. They serve as funnels for nuclear relaxation - on the femtosecond scale - in processes where the…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
Perturbing fluids of neutrons and protons (nuclear matter) may lead, as the most catastrophic effect, to the rearrangement of the fluid into clusters of nucleons. A similar process may occur in a single atomic nucleus undergoing a violent…
We present a model for the radiative output of star clusters in the process of star formation suitable for use in hydrodynamical simulations of radiative feedback. Gas in a clump, defined as a region whose density exceeds 10^4 cm^-3, is…
A cluster consisting of many atoms or molecules may be considered, in some circustances, to be a single large molecule with a well defined polarizability. Once the polarizability of such a cluster is known, one can evaluate certain…
Helium nanodroplets ("HNDs") are widely used for forming tailor-made clusters and molecular complexes in a cold, transparent, and weakly-interacting matrix. Characterization of embedded species by mass spectrometry is often complicated by…
In some respects, a cluster consisting of many atoms may be regarded as a single large atom. Knowing the dielectric properties of such a cluster permits one to evaluate the form of the van der Waals (dispersion) interactions between two…