Related papers: Molecular Dynamics Study of Plasmon-Mediated Chemi…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…
We study the dynamics and the relaxation of bulk plasmons in strongly coupled and quantum critical systems using the holographic framework. We analyze the dispersion relation of the plasmonic modes in detail for an illustrative class of…
Charge injection into a molecule on a metallic interface is a key step in many photo-activated reactions. The energy barrier for injection is paralleled with the lowest particle and hole addition energies. We employ Green's function…
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet…
We use momentum-dependent electron energy-loss spectroscopy in transmission to study collective charge excitations in the layer metal Sr$_2$RuO$_4$. This metal has a transition from a perfect Fermi liquid below $T\approx30\,$K into a…
In this work, we numerically study the Fizeau-Doppler shift of surface modes in a moving plasmonic metamaterial. At proper surface plasmon resonance conditions, a slow group velocity is resulted in the metamaterials, and our simulation…
Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition of its initial conditions, ideally representing the initial…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We present a non-isothermal mesoscopic model for investigation of the phase transition dynamics of thermoresponsive polymers. Since this model conserves energy in the simulations, it is able to correctly capture not only the transient…
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…
The dynamics of H atom recombination on materials of interest for a EUV lithographer was studied under a longterm low-pressure H2 plasma exposure. The similarity of the experimental plasma with the typical EUV-induced plasma over the…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…
Photoexcited metals can produce highly-energetic hot carriers whose controlled generation and extraction is a promising avenue for technological applications. While hot carrier dynamics in Au-group metals have been widely investigated, a…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
Investigating nanoplasmonics using time-dependent approaches permits shedding light on the dynamic optical properties of plasmonic structures, which are intrinsically connected with their potential applications in photochemistry and…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
Ultrafast pump-probe measurements of plasmonic nanostructures probe the non-equilibrium behavior of excited carriers, which involves several competing effects obscured in typical empirical analyses. Here we present pump-probe measurements…
Two models involving particles moving by ``hopping'' in disordered media are investigated: I) A model glass-forming liquid is investigated by molecular dynamics under (pseudo-) equilibrium conditions. ``Standard'' results such as mean…
Two-pulse correlation experiments performed using pulses of different intensities on Pd(111) with different CO coverages showed that the CO photodesorption probability depends on whether the strong or the weak pulse arrives first to the…