Related papers: $Ab\ initio$ molecular dynamics of temporary anion…
To investigate chemical reactivity of Cu atomic-scale structures, we performed simulations based on the generalized gradient approximation in the density functional theory. An atomic layer of Cu forming a triangular lattice (TL) was found…
We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach. Classical trajectories starting from quantum initial…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
Understanding electron energy dynamics in low-temperature plasmas such as capacitively coupled plasmas (CCPs), including energy absorption, conversion, transport, and dissipation, is essential for interpreting discharge physics and process…
We analyze the response of molecular adhesion complexes to increasing pulling forces (dynamic force spectroscopy) when dissociation can occur along either one of two alternative trajectories in the underlying multidimensional energy…
Depletion forces play a role in the compaction and de-compation of chromosomal material in simple cells but it remains debatable whether they are sufficient to account for chromosomal collapse. We present coarse-grained molecular dynamics…
Complete dissociation dynamics of low energy electron attachment to ammonia molecule has been studied using velocity slice imaging (VSI) spectrometer. One low energy resonant peak around 5.5 eV and a broad resonance around 10.5 eV incident…
Collisions of actinide nuclei form, during very short times of few $10^{-21}$ s, the heaviest ensembles of interacting nucleons available on Earth. Such very heavy ions collisions have been proposed as an alternative way to produce heavy…
Molecular dynamics simulations have been used extensively to determine equilibrium properties of the electrode-electrolyte interface in supercapacitors held at various potentials. While such studies are essential to understand and optimize…
Electrodes composed of activated carbon (AC) particles can desalinate water by ion electrosorption. To describe ion electrosorption mathematically, accurate models are required for the structure of the electrical double layers (EDLs) that…
We simulate the femtosecond laser induced desorption dynamics of a diatomic molecule from a metal surface by including the effect of the electron and phonon excitations created by the laser pulse. Following previous models, the laser…
We present a molecular dynamics simulation of shock waves propagating in dense deuterium with the electron force field method [J. T. Su and W. A. Goddard, Phys. Rev. Lett. 99, 185003 (2007)], which explicitly takes the excitation of…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
Electrolyte decomposition reactions on Li-ion battery electrodes contribute to the formation of solid electrolyte interphase (SEI) layers. These SEI layers are one of the known causes for the loss in battery voltage and capacity over…
The dynamics of low-energy proton collisions with hydrocarbon with hydrocarbon molecules are investigated using real-time time-dependent density functional theory. Through systematic variation of proton kinetic energy and impact site on the…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
We present a scheme to embed molecular anions in a gas of ultracold rubidium atoms as a route towards the preparation of cold molecular ions by collisional cooling with ultracold atoms. Associative detachment as an important loss process in…