Related papers: Charge-optimized many-body interaction potential f…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
We present an effective atomic interaction potential for crystalline alpha-Al2O3 generated by the program potfit. The Wolf direct, pairwise summation method with spherical truncation is used for electrostatic interactions. The…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
Simulations of thin film sputter deposition require the separation of the plasma and material transport in the gas-phase from the growth/sputtering processes at the bounding surfaces. Interface models based on analytic expressions or…
Parallel implementation of numerical adaptive mesh refinement (AMR)strategies for solving 3D elastostatic contact mechanics problems is an essential step toward complex simulations that exceed current performance levels. This paper…
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses.…
A new finite-range representation of the JLM effective nucleon-nucleon interaction is suggested based on the CDM3Y density dependent functional and M3Y-Paris interaction. The density dependence has been carefully adjusted at each energy so…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
Consideration is given to inductively coupled BCl3-plasma (ICP) treatment of the GaN surface, which is a promising technique to get the low resistance ohmic contacts in GaN-based transistors. In some cases, BCl3 plasma treatment results in…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
Understanding the complex behavior of molecular systems is fundamental to fields such as physics, materials science, and biology. Molecular dynamics (MD) simulations are crucial tools for studying atomic-level dynamics. This work focuses on…
A multi-component formalism is developed to describe three-body systems with nonstatic pairwise interactions and non-nucleonic degrees of freedom. The dressed-bag model for $NN$ interaction based on the formation of an intermediate…
This thesis introduces a framework that is able to describe general many-body coarse-grained interactions. We make use of this to describe the free energy surface as a cluster expansion in terms of monomer, dimer, and trimer terms. The…
We study the electronic resonant states of H3 with energies above the potential energy surface of the H3+ ground state. These resonant states are important for the dissociative recombination of H3+ at higher collision energies, and previous…
A 3D Cellular Automaton model developed by the authors to deal with the dynamics of N-body interactions has been adapted to investigate the head-on collision of two identical bound clusters of particles, and the ensuing process of…
Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…
Ultracold systems offer an unprecedented level of control of interactions between atoms. An important challenge is to achieve a similar level of control of the interactions between photons. Towards this goal, we propose a realization of a…