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We adopt a truncated version of two-body dynamics by neglecting three-body correlations, as is supported by microscopic numerical calculations. Introducing orthogonal channel correlations for the pp- and the ph-channel and integrating the…
We investigate the velocity dependence of kinetic friction with a model which makes minimal assumptions on the actual mechanism of friction so that it can be applied at many scales provided the system involves multi-contact friction. Using…
We derive the spin-atomic vibration interaction $V_{\rm SA}$ and the spin-flip Hamiltonian $V_{\rm SF}$ of a single atomic spin in a crystal field. We here apply the perturbation theory to a model with the spin-orbit interaction and the…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
Here, we propose a platform based on ultra-cold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
Particle breakage due to collisional interactions plays a vital role in the development of several phenomena in science and engineering. The nonlinear collisional breakage equations (NCBEs) are a significant set of equations in this…
Molecular crystals possess a highly complex crystallographic landscape which in many cases results in the experimental observation of multiple crystal structures for the same compound. Accurate results can often be obtained for such systems…
Molecular dynamics simulations have been performed to study frictional slip and its influence on energy dissipation and momentum transfer at atomically smooth solid/water interfaces. By modifying surface chemistry, we investigate the…
We use computer simulations to study the dynamics of a physical gel at high densities where gelation and the glass transition interfere. We report and provide detailed physical understanding of complex relaxation patterns for time…
Vibrational density of states of a classical two-dimensional electron system obtained with a molecular-dynamics simulation is shown to have a peak in both solid and liquid phases. From an exact diagonalisation of the dynamical matrix, the…
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the…
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation (BSE). The energy of the charge-transfer…
We devise a test of the Chiral Magnetic and Chiral Vortical effects (CME and CVE) in relativistic heavy ion collisions that relies only on the general properties of triangle anomalies. We show that the ratio $R_{EB}=J_E/J_B$ of charge $J_E$…
In two recent papers (Phys. Rev. Lett. {\bf 116} (2016) 033201; Phys. Rev. A {\bf 94} (2016) 032331), the possibility of continuously varying the degree of entanglement between an elastically scattered electron and the valence electron of…
Cold collisions of ground state oxygen molecules with Helium have been investigated in a wide range of cold collision energies (from 1 $\mu$K up to 10 K) treating the oxygen molecule first as a rigid rotor and then introducing the…
We analyze the electronic structure of molecules which may exist in gas phase of chemical vapor deposition process for GeSbTe alloy using the electronic stress tensor, with special focus on the chemical bonds between Ge, Sb and Te atoms. We…
We consider collisional properties of weakly bound heteronuclear molecules (dimers) formed in a two-species mixture of atoms with a large mass difference. We focus on dimers containing light fermionic atoms as they manifest collisional…
Viscoelastic properties of polymer melts are particularly challenging to compute due to the intrinsic stress fluctuations in molecular dynamics (MD). We compared equilibrium and non-equilibrium MD approaches for extracting the storage (G')…