相关论文: Vibron-vibron coupling from ab initio molecular dy…
Brillouin-based optomechanical systems with high-frequency acoustic modes provide a promising platform for implementing quantum-information processing and wavelength conversion applications, and for probing macroscopic quantum effects.…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
The two-vibron dynamics associated to amide-I vibrations in a 3D $\alpha$-helix is described according to a generalized Davydov model. The helix is modeled by three spines of hydrogen-bonded peptide units linked via covalent bonds. It is…
A model designed to mimic the implications of the collective optical response of molecular ensembles in optical cavities on molecular vibronic dynamics is investigated. Strong molecule-radiation field coupling is often reached when a large…
We investigate a prominent vibrational feature in amorphous silica, the so-called boson peak, by means of molecular dynamics computer simulations. The dynamic structure factor S(q,nu) in the liquid, as well as in the glass state, scales…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…
Polaritonic chemistry offers the possibility of modifying molecular properties and even influencing chemical reactivity through strong coupling between vibrational transitions and confined light modes in optical cavities. Despite…
We present a detailed study of the non-linear thermoelectric properties of a molecular junction, represented by a dissipative Anderson-Holstein model. A single orbital level with strong Coulomb interaction is coupled to a localized…
Vibrational polaritons are formed by strong coupling of molecular vibrations and photon modes in an optical cavity. Experiments have demonstrated that vibrational strong coupling can change molecular properties and even affect chemical…
It has been proposed that the superconducting transition temperature $T_{\mathrm{c}}$ of an unconventional superconductor with a large pairing scale but strong phase fluctuations can be enhanced by coupling it to a metal. However, the…
Under a pressure of ~150 GPa solid molecular hydrogen undergoes a phase transition accompanied by a dramatic rise in infra-red absorption in the vibron frequency range. We use the Berry's phase approach to calculate the electric…
The ultrafast dynamics of charge carriers in organic donor-acceptor interfaces are of primary importance to understanding the fundamental properties of these systems. In this work, we focus on a charge-transfer complex formed by…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…
The superconductor YB6 has the second highest critical temperature Tc among the boride family MBn. We report measurements of the specific heat, resistivity, magnetic susceptibility and thermal expansion from 2 to 300 K, using a single…
We study various properties of the vibrational normal modes for Coulomb-interacting particles in two-dimensional irregular confinement using numerical simulations. By analyzing the participation ratio and spectral statistics, we…
We investigate the influence of vibrational phonon modes on the entanglement through a quantum dot molecule under the bias voltage-driven field. The molecular quantum dot system can be realized by coupled quantum dots in the middle of the…
Silicon-vacancy qubits in silicon carbide (SiC) are emerging tools in quantum technology applications due to their excellent optical and spin properties. In this paper, we explore the effect of temperature and strain on these properties by…
We solved the mode-coupling equations for the Kob-Andersen binary mixture using the structure factors calculated from Brownian dynamics simulations of the same system. We found, as was previously observed, that the mode-coupling…
Room temperature strong coupling from CdSeS/Zn quantum-dots embedded into a tunable porous-silicon Fibonacci-conjugated array could be observed when exciton's energy was tuned either to the photonic-edge or the defect in the middle of the…