相关论文: Quantum nuclear motion in silicene: Assessing stru…
This dissertation presents investigations on dynamics of discrete-time quantum walk and some of its applications. Quantum walks has been exploited as an useful tool for quantum algorithms in quantum computing. Beyond quantum computational…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
The quantitative description of the effects of nuclear dynamics on the measured neutrino-nucleus cross sections -- needed to reduce the systematic uncertainty of long baseline neutrino oscillation experiments -- involves severe…
The electronic properties of interfaces can depend on their isotopic constitution. One known case is that of cyclohexane physisorbed on Rh(111), in which isotope effects have been measured on the work function change and desorption…
The process of numerical thermalization in particle-in-cell (PIC) simulations has been studied extensively. It is analogous to Coulomb collisions in real plasmas, causing particle velocity distributions (VDFs) to evolve towards a Maxwellian…
The kinetic theory of the Fermi liquid is applied to finite nuclei. The nuclear collective motion is treated in terms of the observable variables: particle density, current density, pressure etc. The nuclear dynamics is influenced strongly…
By means of molecular dynamics simulations based on the Billeter et al. [S. R. Billeter, A. Curioni, D. Fischer, and W. Andreoni, Phys. Rev. B {\bf 73}, 155329] environment-dependent classical force field we studied the structural features…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
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…
Dynamical symmetry breaking in an expanding nuclear system is investigated in semi-classical and quantum framework by employing a collective transport model which is constructed to mimic the collective behavior of expanding systems. It is…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
We examine quantum decay of localized vibrations in anharmonic crystal lattice. The theory which describes two-phonon anharmonic relaxation can be applied both to local modes associated with substitutional impurity and to intrinsic local…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
We explore the temperature-dependent plasmonic modes of an n-doped double-layer silicene system which is composed of two spatially separated single layers of silicene with a distance large enough to prevent the interlayer electron…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
The physics of interacting nuclear spins arranged in a crystalline lattice is typically described using a thermodynamic framework: a variety of experimental studies in bulk solid-state systems have proven the concept of a spin temperature…
Since the emergence of the new class of extremely bright transients, super-luminous supernovae (SLSNe), three main mechanisms to power their light curves (LCs) have been discussed. They are the spin-down of a magnetar, interaction with…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…
The geometric, electronic, magnetic, thermal, and optical properties of transition metal (TM) doped silicene are systematically explored using spin-dependent density functional computation. We find that the TM atoms decrease the buckling…