Related papers: Large scale quantum simulations: C_60 impacts on a…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
An efficient simulation framework is proposed to model collective emission in disordered ensembles of quantum emitters. Using a cumulant expansion approach, the computational complexity scales polynomially as opposed to exponentially with…
The LHC crystal-based collimation system is mainly addressed. A CRYSTAL simulation code for particle tracking in crystals is introduced. Its essence consists in both adequate and fast sampling of proton trajectories in crystals which is…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
Shallow nitrogen-vacancy (NV-) centers in diamond are among the most promising quantum sensors, offering high sensitivity and nanoscale spatial resolution. These systems are, however, prone to decoherence due to coupling with surface…
Analog quantum simulators can be used to study quantum correlation in novel many-body systems by emulating the Hamiltonian of these systems. One essential question in quantum simulation is to probe the properties of an emulated many-body…
We have studied nuclear fusion reactions from the Coulomb explosion of deuterium clusters induced by high-intensity laser beams within a transport approach. By incorporating the D+D $\rightarrow$ n + He$^3$ channel as inelastic collisions…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
This work aims at assessing the impact of DM self-interactions on the properties of galaxy clusters. In particular, the goal is to study the angular dependence of the cross section by testing rare (large angle scattering) and frequent…
We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
Recent experiment on MoTe$_2$-WTe$_2$ twisted bi-layer demonstrated physics of Kane-Mele (KM) as well as Haldane models. Although topological properties of KM model has been studied extensively, effects of interaction are still less…
Buckminsterfullerene, C$_{60}$, has not only a beautiful truncated icosahedral (soccerball) shape, but simple H\"uckel calculations predict a three-fold degenerate lowest unoccupied molecular orbital (LUMO) which can accomodate up to six…
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…
We present a detailed comparison of the structural predictions of the effective many-body Brenner potential with those of ab-initio studies for known reconstructions of diamond (100) and (111) surfaces. These results suggest high…
Recent low-temperature scanning tunneling experiments have challenged the generally accepted picture of buckled silicon dimers as the ground state reconstruction of the Si(100) surface. Together with the symmetric dimer model of the surface…
The radiation-induced fragmentation of the C60 fullerene was investigated by the tight-binding electron-ion dynamics simulations. In intense laser field, the breathing vibrational mode is much more strongly excited than the pentagonal-pinch…
Based on the semiclassical, impact parameter method a theoretical model is constructed to calculate totally differential cross sections for single ionization of helium by impact with fast C$^{6+}$ ions. Good agreement with the experiment is…
Although the equilibrium composition of many alloy surfaces is well understood, the rate of transient surface segregation during annealing is not known, despite its crucial effect on alloy corrosion and catalytic reactions occurring on…
Understanding the dynamics of molecules adsorbed to surfaces or confined to small volumes is a matter of increasing scientific and technological importance. Here, we demonstrate a pulse protocol using individual paramagnetic nitrogen…