Related papers: Local temperature measurement in molecular dynamic…
Probes that measure the local thermal properties of systems out of equilibrium are emerging as new tools in the study of nanoscale systems. One can then measure the temperature of a probe that is weakly coupled to a bias-driven system. By…
The average kinetic energy is widely used to characterize temperature in molecular dynamics (MD) simulation. In this letter, the applicability of three types of average kinetic energy as measures of temperature is investigated, i.e., the…
When the energy content of a resonant mode of a crystalline solid in thermodynamic equilibrium is directly measured, assuming that quantum effects can be neglected it coincides with temperature except for a proportionality factor. This is…
We discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals and hot solids. Promising results from this method were recently…
We study the ultimate bounds on the estimation of temperature for an interacting quantum system. We consider two coupled bosonic modes that are assumed to be thermal and using quantum estimation theory establish the role the Hamiltonian…
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to nonadiabatic energy loss and highly inelastic scattering.…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
We report on random errors in kinetic temperature measurements due to finite spatial resolution in particle tracking velocimetry. Using simulated data, we isolate the error caused by finite spatial resolution from other sources of…
Introduction Cold atomic gases in optical lattices are emerging as excellent laboratories for testing models of strongly interacting particles in condensed matter physics. Currently, one of the major open questions is how to obtain the…
The integration time step is a critical determinant of performance in molecular dynamics simulations, governing the trade-off between speed and fidelity. Although 2 fs remains the standard in atomistic biomolecular simulations, the push for…
Statistical physics in equilibrium grants us one of its most powerful tools: the equipartition principle. It states that the degrees of freedom of a mechanical system act as a thermometer: temperature is equal to the mean variance of their…
We study the transition probabilities of a two-point measurement on a quantum system, initially prepared in a thermal state. We find two independent constraints on the difference between transition probabilities when the system is prepared…
We introduce a general technique to compute finite temperature electronic properties by a novel covariant formulation of the electronic partition function. By using a rigorous variational upper bound to the free energy we are led to the…
We consider the question: Is it possible to measure two temperatures simultaneously using a single thermometer? Under common circumstances, where the thermometer can interact with only one bath at a time and the interaction leads to…
We observe a significant steady-state deviation from the generalized equipartition theorem, one of the pivotal results of classical statistical mechanics, in a system of confined, laser cooled atoms. We quantify this deviation, measure its…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently the Hamiltonian equations of motion for a system. While pedagogically very important as the total energy is preserved in these simulations, they…
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…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
The first order gradient correction to the Thomas-Fermi functional, proposed by Haq, Chattaraj and Deb (Chem. Phys. Lett. vol. 81, 8031, 1984) has been studied by evaluating both the total kinetic energy and the local kinetic energy…