相关论文: Hydrogen dynamics and light-induced structural cha…

We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

Advances in manipulating the structure of optical beams enable the study of interaction between structured light and low-dimensional semiconductor systems. We explore the photocurrents in two-dimensional systems excited by such…

Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…

We explore the roles of electronic band structure and Coulomb interactions in solid-state HHG by studying the optical response of linear atomic chains and carbon nanotubes to intense ultrashort pulses. Specifically, we simulate electron…

We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…

Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…

We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a…

We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…

The analytic derivation of the dynamic Stark shift of hydrogenic energy levels in the presence of the circularly polarized laser light is presented. We use the classical framework with considering an adiabatically damped laser+atom…

Inspired by dense contractile tissues, where cells are subject to periodic deformation, we formulate and study a generic hydrodynamic theory of pulsating active liquids. Combining mechanical and phenomenological arguments, we postulate that…

The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…

We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…

The thermally-induced structural evolution of silicon- and oxygen-containing hydrogenated amorphous carbon (a-C:H:Si:O) was investigated by X-ray photoelectron and absorption spectroscopy, as well as molecular dynamics (MD) simulations. The…

Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…

We use molecular dynamics simulations to unravel the physics underpinning the light-induced density changes caused by the dynamic trans-cis-trans isomerization cycles of azo-mesogens embedded in a liquid crystal polymer network, an…

We study the dynamics of initial nucleation processes of photoinduced structural change of molecular crystals. In order to describe the nonadiabatic transition in each molecule, we employ a model of localized electrons coupled with a fully…

We present an effective theory for describing electron dynamics driven by an optical external field in a Schr\"{o}dinger's cat state. We show that the electron density matrix evolves as an average over trajectories $\{\rho_\alpha\}$…

1. Introduction 2. Molecular dynamics simulation of amorphous carbon structures 3. Atomistic simulation of the bombardment process during the BEN phase of diamond CVD 4. Growth of amorphous silicon 5. One-dimensional hopping in disordered…

Solid-state materials have recently emerged as a new stage of strong-field physics and attosecond science. The mechanism of the electron dynamics driven by an ultrashort intense laser pulse is under intensive discussion. Here we…