Related papers: Large scale quantum simulations: C_60 impacts on a…
Molecular dynamics simulation is used to model the self-assembly of polyhedral shells containing 180 trapezoidal particles that correspond to the T=3 virus capsid. Three kinds of particle, differing only slightly in shape, are used to…
Impact simulations for damage resistance analysis are computationally intensive due to contact algorithms and advanced damage models. Both methods, which are the main ingredients in an impact event, require refined meshes at the contact…
We present a theoretical description of resonant charge transfer in collisions of nano-particles, specifically for $C_{60} + C_{60}^+$ collisions. We predict that transient bonds between colliding fullerenes can significantly extend the…
In the first part of thesis, we shall deal with fragment emission in central collisions studied as a function of beam energy and system mass. Central collisions are also important candidate in view of exploring collective expansion and…
In quantum simulation, many-body phenomena are probed in controllable quantum systems. Recently, simulation of Bose-Hubbard Hamiltonians using cold atoms revealed previously hidden local correlations. However, fermionic many-body Hubbard…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Recently, many experiments with cold atomic gases have been conducted from interest in the non-equilibrium dynamics of correlated quantum systems. Of these experiments, the mixing dynamics of fermion clusters motivates us to research…
In this brief contribution to the Proceedings of the NATO-ASI on ``Electrostatic Effects in Soft Matter and Biophysics'', which took place in Les Houches from Oct. 1-13, 2000, we summarize in short aspects of the simulations methods to…
The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron-hole and exciton-phonon interactions, is a great challenge for modern computational science. These NCs typically…
We report the study of top-quark reconstruction in $e^+e^- \to t\bar{t}$ events at a 500 GeV linear collider using the LCD Fast Simulator. The final states of 6 jets as well as 4 jets and lepton are used. In order to reconstruct the jets,…
Motivated by the recent experimental report of a possible light-induced superconductivity in A3C60 at high temperature [Mitrano et al., Nature 530, 451 (2016)], we investigate theoretical mechanisms for enhanced superconductivity in A3C60…
Applying a first-principles computational approach, we have systematically analyzed the effects of [2+2] cycloaddition oligomerization of fullerene C60 chains on their junction electronic and charge transport properties. For hypothetical…
A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction.…
We report on self-assembly, clustering, and conformational phases of peptides on inorganic semiconductor surfaces. The peptide-covered surface fraction can differ by a factor of 25, depending mainly on surface and peptide polarity. Low…
Droplets form a cornerstone of the spatiotemporal organization of biomolecules in cells. These droplets are controlled using physical processes like chemical reactions and imposed gradients, which are costly to simulate using traditional…
We widen the range of applications for quantum computing by introducing digital quantum simulation methods for coherent light-matter interactions: We simulate an experiment where the emitted light from a single ion was interfering with its…
We report on the status of ongoing Hybrid-Monte-Carlo simulations of the tight-binding model of mono-layer graphene. We present results concerning the semimetal-insulator phase transition, whereby two-body interactions are modeled by a…
A controlled hybridization between full quantum dynamics and semiclassical approaches (mean-field and truncated Wigner) is implemented for interacting many-boson systems. It is then demonstrated how simulating the resulting hybrid evolution…
We studied the dynamics of the reconstructed Si (111) surface using a total-energy-vibrational-spectrum approach based on a non-orthogonal tight-binding Hamiltonian. We first established the size of the supercell sufficient to yield a…