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We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles…
We present a highly efficient method to directly simulate the photodissociation followed by Coulomb explosion of methyl iodide. In order to achieve statistical reliability, more than 40,000 trajectories are calculated on accurate potential…
Non-adiabatic molecular dynamics simulations are used to analyze the role of different solvent degrees of freedom in the non-radiative relaxation of the first excited state of the hydrated electron. The relaxation occurs through a…
The problem of antiproton scattering on the molecular Hydrogen is investigated by means of wave packet dynamics. The electronically potential energy surfaces of the antiproton H2 system are presented within this work. Excitation and…
Transition of molecular hydrogen to atomic ionized state with increase of temperature and pressure poses still unresolved problems for experimental methods and theory. Here we analyze the dynamics of this transition and show its…
A new scheme is proposed for modeling molecular nonadiabatic dynamics near metal surfaces. The charge-transfer character of such dynamics is exploited to construct an efficient reduced representation for the electronic structure. In this…
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
We have applied a double decoupled localized level Anderson-Newns Hamiltonian to the analysis of surface effects upon the ionized fraction $\mathcal{R}_{+}$ of sputtered atoms from a metal surface. Electronic excitations, induced in the…
Quantum dynamics simulations are becoming a standard tool for simulating photo-excited molecular systems involving a manifold of coupled states, known as non-adiabatic dynamics. While these simulations have had many successes in explaining…
For years, theoretical calculations and scalable computer simulations have complemented ultrafast experiments as they offer the advantage to overcome experimental restrictions and have access to the whole dynamics. This synergy between…
We present a model intended for rapid sampling of ground and excited state potential energy surfaces for first-row transition metal active sites. The method is computationally inexpensive and is suited for dynamics simulations where (1)…
We numerically investigate bouncing and non-bouncing of droplets during isothermal impact on superhydrophobic surfaces. An in-house, experimentally-validated, finite-element method based computational model is employed to simulate the…
We present a theory of out-of-equilibrium ultrafast spin dynamics in magnetic heterostructures based on the s-d model of ferromagnetism. Both in the bulk and across interfaces, the exchange processes between the itinerant s and the…
We investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this system. To characterize the scattering process we focus on key…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
In this paper we examine the effects of electron-hole asymmetry as a consequence of strong correlations on the electronic Raman scattering in the normal state of copper oxide high temperature superconductors. Using determinant quantum Monte…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
The dissociation of methane on transition metals is an important reaction in catalysis. It is the rate limiting step in steam reforming to produce syngas. Molecular beam experiments have shown that the energy in the internal vibrations are…
In this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the…