Related papers: Local temperature measurement in molecular dynamic…
From the point of view of statistical mechanics, a full characterisation of a molecular system requires the experimental determination of its possible states, their populations and the respective interconversion rates. Well-established…
Aims. In this work we rigorously show the shortcomings of various simplifications that are used to calculate the total internal partition function. These shortcomings can lead to errors of up to 40 percent or more in the estimated partition…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
In simulations of aqueous systems it is common to freeze the bond vibration and angle bending modes in water to allow for a longer time-step $\delta t$ for integrating the equations of motion. Thus $\delta t = 2$ fs is often used in…
We use quantum Monte Carlo (QMC) simulations to study the combined effects of harmonic confinement and temperature for bosons in a two dimensional optical lattice. The scale invariant, finite temperature, state diagram is presented for the…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
We discuss the application of techniques of quantum estimation theory and quantum metrology to thermometry. The ultimate limit to the precision at which the temperature of a system at thermal equilibrium can be determined is related to the…
In an attempt to derive thermodynamics from classical mechanics, an approximate expression for the equilibrium temperature of a finite system has been derived [M. Bianucci, R. Mannella, B. J. West, and P. Grigolini, Phys. Rev. E 51, 3002…
We have extended our recent molecular-dynamic simulations of memristors to include the effect of thermal inhomogeneities on mobile ionic species appearing during operation of the device. Simulations show a competition between an attractive…
Motivated by the increasingly more important role of ab initio molecular dynamics models in material simulations, this work focuses on the definition of local stress, when the forces are determined from quantum-mechanical descriptions. Two…
The results of experimental measurements, molecular dynamics simulation, and theoretical calculations of the viscosity of a cobalt melt in a temperature range of $1400-2000$~K at a pressure $p=1.5$~bar corresponding to an overcooled melt at…
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…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
The kinetic energy of H and O nuclei has been studied by path integral molecular dynamics simulations of ice Ih and water at ambient pressure. The simulations were performed by using the q-TIP4P/F model, a point charge empirical potential…
We analyze the finite-temperature effects on the phase diagram describing the insulating properties of interacting 1D bosons in a quasi-periodic lattice. We examine thermal effects by comparing experimental results to exact diagonalization…
The standard approach for path integral Monte Carlo simulations of open quantum systems is extended as an efficient tool to monitor the time evolution of coherences (off-diagonal elements of the reduced density matrix) also for strong…
In the study of thermalization in finite isolated quantum systems, an inescapable issue is the definition of temperature. We examine and compare different possible ways of assigning temperatures to energies or equivalently to eigenstates in…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
It is "conventional wisdom" that the uncertainty of local temperature measurements on equilibrium systems diverges exponentially fast as their temperature $T$ drops to zero. In contrast, some exactly solvable models showcase a more benign…