Related papers: Local temperature measurement in molecular dynamic…
Implementation of orbital-free free-energy functionals in the Profess code and the coupling of Profess with the Quantum Espresso code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations…
In this work we solve thermo-hydrodynamical equations considering a two dimensional electron system in the integer quantum Hall regime, to calculate the spatial distribution of the local electron temperature. We start from the…
In composed quantum systems, the presence of local dissipative channels causes loss of coherence and entanglement at a rate that grows with the temperature of the reservoirs. However, here we show that if temperature is artificially added…
The thermalization of an isolated quantum system is described by quantum mechanics and thermodynamics, while these two subjects are still not fully consistent with each other. This leaves a less-explored region where both quantum and…
Using time-resolved infrared-vacuum-ultraviolet double-resonance spectroscopy, experimental room temperature measurements of state-to-state rate coefficients for rotational energy transfer within the X $^1\Sigma^+(v=2)$ vibrational state of…
The steady state velocity fluctuations of a movable piston located on the top of a vibrated granular gas are studied by means of molecular dynamics simulations. From the second moment of the distribution, a temperature parameter for the…
Local temperature defined by a local canonical state of the respective subsystem, does not always exist in quantum many body systems. Here, we give some examples of how this breakdown of the temperature concept on small length scales might…
The specific heat is a central property of condensed matter systems including polymers and oligomers in their condensed phases. Yet, predictions of this quantity from molecular simulations and successful comparisons to experimental data are…
We perform large-scale Quantum Monte Carlo (QMC) simulations for strongly interacting bosons in a 2D optical lattice trap, and confirm an excellent agreement with the benchmarking in-situ density measurements by the Chicago group [1]. We…
We investigate the temporal dynamics of Doppler cooling of an initially hot single trapped atom in the weak binding regime using a semiclassical approach. We develop an analytical model for the simplest case of a single vibrational mode for…
The recent development of the calculation of specific heat ($C$) of liquids and glasses by first-principles molecular dynamics (MD) simulations is reviewed. Liquid and glass states have common properties in that there is no periodicity and…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
The use of excessively long timesteps in dissipative particle dynamics simulations may produce simulation artifacts due to the generation of configurations which are not representative of the desired canonical ensemble. The configurational…
Recently, the possibility of quantum simulation of dynamical gauge fields was pointed out by using a system of cold atoms trapped on each link in an optical lattice. However, to implement exact local gauge invariance, fine-tuning the…
Kinetic energy equipartition is a premise for many deterministic and stochastic molecular dynamics methods that aim at sampling a canonical ensemble. While this is expected for real systems, discretization errors introduced by the numerical…
This work is concerned with thermal quantum states of Hamiltonians on spin and fermionic lattice systems with short range interactions. We provide results leading to a local definition of temperature, thereby extending the notion of…
This paper suggests using the configurational temperature $\Tc$ for quantifying how far an active-matter system is from thermal equilibrium. We measure this ``distance'' by the ratio of the systemic temperature $\Ts$ to $\Tc$, where $\Ts$…
The agreement between the fragments' internal and kinetic temperatures with the breakup temperature is investigated using a Statistical Multifragmentation Model which makes no a priori as- sumption on the relationship between them. We thus…
Segregation of impurities to grain boundaries plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length…
We introduce thermometers to define the local temperature of an electronic system driven out-of-equilibrium by local AC fields. We also define the effective temperature in terms of a local fluctuation-dissipation-relation. We show that…