相关论文: Semi-quantum approach to molecular dynamics simula…

The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…

We propose a new method for computing the temperature dependence of the heat capacity in complex molecular systems. The proposed scheme is based on the use of the Langevin equation with low frequency color noise. We obtain the temperature…

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…

A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…

A semi-analytical model for studying thermal transport at the nanoscale, able to accurately describe both the effect of out of equilibrium transport and the thermal transfer at interfaces, is presented. Our approach is based on the…

Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the…

Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations…

Recent progress in the synthesis and processing of nano-structured materials and systems calls for an improved understanding of thermal properties on small length scales. In this context, the question whether thermodynamics and, in…

Thermal transport in the Si/SiO$_2$ multishell nanotubes is investigated theoretically. The phonon energy spectra are obtained using the atomistic Lattice Dynamics approach. Thermal conductivity is calculated using the Boltzmann transport…

Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…

We present a phenomenological force-constant model developed for the description of lattice dynamics of sp2 hybridized carbon networks. Within this model approach, we introduce a new set of parameters to calculate the phonon dispersion of…

Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…

Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…

We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…

The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…

Molecular dynamics simulations of a quasi-harmonic solid are conducted to elucidate the meaning of temperature fluctuations in canonical systems and validate a well-known but frequently contested equation predicting the mean square of such…

The model quantum system of fermions in a one dimensional harmonic oscillator potential is investigated by a molecular dynamics method at constant temperature. Although in quantum mechanics the equipartition theorem cannot be used like in…

The understanding and modeling of the heat transport across nanometer and sub-nanometer gaps where the distinction between thermal radiation and conduction become blurred remains an open question. In this work, we present a…