Related papers: Local temperature measurement in molecular dynamic…
Conventional molecular dynamics simulations macromolecules require long computational times because the most interesting motions are very slow compared with the fast oscillations of bond lengths and bond angles that limit the integration…
Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only…
High-precision low-temperature thermometry is a challenge for experimental quantum physics and quantum sensing. Here we consider a thermometer modelled by a dynamically-controlled multilevel quantum probe in contact with a bath. Dynamical…
We simulate TIP4P/2005 water in the temperature range of 257 K to 318 K with time-steps $\delta =$ 0.25, 0.50, 2.00, and 4.00 fs. The density-temperature behavior obtained using 0.25 or 0.50 fs are in excellent agreement with each other but…
A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate…
Measuring the local temperature of nanoscale systems out of equilibrium has emerged as a new tool to study local heating effects and other local thermal properties of systems driven by external fields. Although various experimental…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…
While temperature is well understood as an intensive quantity in standard thermodynamics, it is less clear whether the same holds in the presence of strong correlations, especially in the case of quantum systems, which may even display…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
The deflection signal of a thermally excited force sensor of an atomic force microscope can be analyzed to gain important information about the detector noise and about the validity of the equipartion theorem of thermodynamics. Here, we…
We present a theory to model carrier mediated ferromagnetism in concentrated or diluted local moment systems. The electronic subsystem of the Kondo lattice model is described by a combined equation of motion / coherent potential…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
The temperature of a physical system is operationally defined in physics as "that quantity which is measured by a thermometer" weakly coupled to, and at equilibrium with the system. This definition is unique only at global equilibrium in…
Local master equations are a widespread tool to model open quantum systems, especially in the context of many-body systems. These equations, however, are believed to lead to thermodynamic anomalies and violation of the laws of…
We consider the concept of temperature in a setting beyond the standard thermodynamics prescriptions. Namely, rather than restricting to standard coarse-grained measurements, we consider observers able to master any possible quantum…
We present the detailed study of the thermodynamics of vibrational modes in disordered elastic systems such as the Bragg glass phase of lattices pinned by quenched impurities. Our study and our results are valid within the (mean field)…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
Computer simulations of inhomogeneous soft matter systems often require accurate methods for computing the local pressure. We present a simple derivation, based on the virial relation, of two equivalent expressions for the local (atomistic)…
We investigate the sensitivity with which the temperature and the chemical potential characterizing quantum gases can be measured. We calculate the corresponding quantum Fisher information matrices for both fermionic and bosonic gases. For…