相关论文: Three Lectures: Nemd, Spam, and Shockwaves
Vibrational dynamics of adsorbates near surfaces plays both an important role for applied surface science and as model lab for studying fundamental problems of open quantum systems. We employ a previously developed model for the relaxation…
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…
The foundations of statistical mechanics, namely how equilibrium hypothesis emerges microscopically from quantum theory, is explored through investigating the environment-induced quantum decoherence processes. Based on the recent results on…
The dynamics of a chain of three spins coupled at both ends to separate bosonic baths at different temperatures is studied. An exact analytical so- lution of the master equation in the Born-Markov approximation for the reduced density…
The behavior of the average velocity, its deviation and average squared velocity are characterized using three techniques for a 1-D dissipative impact system. The system -- a particle, or an ensemble of non interacting particles, moving in…
Turbulence in fluids, gases, and plasmas remains an open problem of both practical and fundamental importance. Its irreducible complexity usually cannot be tackled computationally in a brute-force style. Here, we combine Large Eddy…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
The procedure of comprehensive analysis of instability of current sheathes in a wide range of frequencies and wave lengths in the electrically neutral approximation has been developed. This comprehensive analysis of instability is based on…
Nonlinear spectroscopy employs a series of laser pulses to interrogate dynamics in large interacting many-body systems, and has become a highly successful method for experiments in chemical physics. Current quantum optical experiments…
The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The…
A hybrid kinetic-fluid model is used to study plasma stratification in alternating current (AC) discharges in noble gases at low plasma densities. Self-consistent coupled solutions of a nonlocal kinetic equation for electrons, a…
In this article, we briefly review dynamical and thermodynamical aspects of different forms of quantum motors and quantum pumps. We then extend previous results to provide new theoretical tools for a systematic study of those phenomena at…
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics…
In these Lecture Notes we aim at clarifying how soft matter physics, and herein notably statistical mechanics and fluid mechanics, can be engaged to understand and manipulate non-equilibrium systems consisting of numerous (microscopic)…
With the rapid development of ultra-fast experimental techniques used for carrier dynamics in solid-state systems, a microscopic understanding of the related phenomena, particularly a first-principle calculation is highly desirable.…
Using molecular simulations and theory, we develop an explicit mapping of the contribution of molecular relaxation modes in glassy thermosets to the shear modulus, where the relaxations were tuned by altering the polarity of side groups.…
Numerical simulations of fast remagnetization processes using the stochastic dynamics are widely used to study various magnetic systems. In this paper we first address several crucial methodological problems of such simulations: (i) the…
Pedestrian dynamics models the walking movement of individuals in a crowd. It has recently been used in the analysis of procedures to reduce the risk of disease spread in airplanes, relying on the SPED model. This is a social force model…
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of new synthesis methods. However, a…
A numerical study of suspension plasma spraying (SPS) is presented in the current work. The liquid suspension jet is replaced with a train of droplets containing the suspension particles injected into the plasma flow. Atomization,…