Related papers: Nuclear quantum effects in thermal conductivity fr…
Thermal conductivities are routinely calculated in molecular dynamics simulations by keeping the boundaries at different temperatures and measuring the slope of the temperature profile in the bulk of the material, explicitly using Fourier's…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
With the Finite temperature Density Matrix Renormalization Group method (FT-DMRG), we depeloped a method to calculate thermo-dynamical quantities and the conductance of a quantum dot system. Conductance is written by the local density of…
Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion…
In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…
We review a molecular dynamics method for nucleon many-body systems called the quantum molecular dynamics (QMD) and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to the…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
A novel method to determine the density and temperature of a system is proposed based on quantum fluctuations typical of Fermions in the limit where the reached temperature T is small compared to the Fermi energy $\epsilon_f$ at a given…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
We formulate the general approach based on the Lindblad equation to calculate the full counting statistics of work and heat produced by driven quantum systems weakly coupled with a Markovian thermal bath. The approach can be applied to a…
A high resolution non-adiabatic method for measuring the heat capacity ($C_v$) of bulk samples of condensable gases in the range 7.5-70 K is described. In this method $C_v$ is evaluated by directly comparing the heating and cooling rates of…
We use molecular dynamics computer simulations to investigate a critical temperature T_c for a dynamical glass transition as proposed by the mode-coupling theory (MCT) of dense liquids in a glass forming Ni_{0.8}Zr_{0.2}-system. The…
The equations of the temperature-accelerated molecular dynamics (TAMD) method for the calculations of free energies and partition functions are analyzed. Specifically, the exponential convergence of the law of these stochastic processes is…
Order(N) Tight-Binding Molecular Dynamics (TBMD) simulations are performed to investigate the thermal stability of (10,10) metallic Single-Walled Carbon Nanotubes (SWCNT). Periodic boundary conditions (PBC) are applied in axial direction.…
This study investigates the thermal properties of the repulsive Fermi-Hubbard model with chemical potential using variational quantum algorithms, crucial in comprehending particle behaviour within lattices at high temperatures in condensed…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation.…
Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of…
Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…
The thermoelectric properties of quantum dot arrays (QDAs) embedded in nanowires connected to electrodes are studied theoretically in the Coulomb blockade regime. A Hurbbard-Anderson model is used to simulate the electronic contribution to…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…