相关论文: Path-integral molecular dynamics simulation of 3C-…

The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…

The classical three-body harmonic system in $\mathbb{R}^d$ ($d>1$) with finite rest lengths and zero total angular momentum $L=0$ is considered. This model describes the dynamics of the $L=0$ near-equilibrium configurations of three point…

In this work, we investigate the ionization of silicon by electron impacts in hot plasmas. Our calculations of the cross sections and rates rely on the Coulomb-Born-Exchange, Binary-Encounter-Dipole and Distorted-Wave methods implemented in…

We perform an extensive study of the influence of nuclear weak interactions on core-collapse supernovae (CCSNe), paying particular attention to consistency between nuclear abundances in the equation of state (EOS) and nuclear weak…

We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…

The study of quantum thermodynamics is key to the development of quantum thermal machines. In contrast to most of the previous proposals based on discrete strokes, here we consider a working substance that is permanently coupled to two or…

Coupled electron-nuclear spins represent a promising quantum system, where the optically induced electron spin polarization can be dynamically transferred to nuclear spins via the hyperfine interaction. Most experiments on dynamic nuclear…

Bubble chambers and droplet detectors used in dosimetry and dark matter particle search experiments use a superheated metastable liquid in which nuclear recoils trigger bubble nucleation. This process is described by the classical heat…

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…

We present a theoretical framework to investigate quantum thermodynamic processes under non-Markovian system-bath interactions on the basis of the hierarchical equations of motion (HEOM) approach, which is convenient to carry out…

The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…

We present a study of atom-wall interactions in non-relativistic quantum electrodynamics by functional integral methods. The Feynman-Kac path integral representation is generalized to the case when the particle interacts with a radiation…

Coulomb interactions are present in a wide variety of all-atom force fields. Spherical truncations of these interactions permit fast simulations but are problematic due to their incorrect thermodynamics. Herein we demonstrate that simple…

The dynamics within active fluids, driven by internal activity of the self-propelled particles, is a subject of intense study in non-equilibrium physics. These systems have been explored using simulations, where the motion of a passive…

The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…

We present a self-consistent approach to the modeling of dense plasma mixtures in local thermodynamic equilibrium. In each electron configuration the nucleus is totally screened by electrons in a Wigner-Seitz sphere (ion-sphere model).…

We analyze time-dependent transport through a quantum dot with electron-electron interaction that is statically tunable to both repulsive and attractive regimes, or even dynamically driven. Motivated by the recent experimental realization…

This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…

Particle-in-Cell (PIC) method is a powerful plasma simulation tool for investigating high-intensity femtosecond laser-matter interaction. However, its simulation capability at high-density plasmas around the Fermi temperature is considered…

We develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…