Related papers: Temperature dependence in interatomic potentials a…
The thermodynamic definition of entropy can be extended to nonequilibrium systems based on its relation to information. To apply this definition in practice requires access to the physical system's microstates, which may be prohibitively…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
We argue that macroscopic electrodynamics is unsuited to describe the process of radiative thermalization between a levitated nanoparticle in high vacuum and the thermal electromagnetic field. Based on physical arguments, we propose a model…
Certain classes of strongly correlated systems promise high thermopower efficiency, but a full understanding of correlation effects on the Seebeck coefficient is lacking. This is partly due to limitations of Boltzmann-type approaches. One…
Using a new second derivative technique and thermometers which enable us to determine the local electron temperature in a mesoscopic metallic sample, we have obtained quantitative measurements of the low temperature field and temperature…
We study the applicability of the finite temperature effective potential in the equation of motion of a homogeneous "misaligned" scalar condensate $\varphi$, and find important caveats that severely restrict its domain of validity: i:) the…
The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a training approach for empirical interatomic potentials (EIPs) which…
The one-loop effective potential for non-relativistic bosons with a delta function repulsive potential is calculated for a given chemical potential using functional methods. After renormalization and at zero temperature it reproduces the…
Electron transfer coupled to a collective vibronic degree of freedom is studied in strongly condensed phase and at lower temperatures where quantum fluctuations are essential. Based on an exact representation of the reduced density matrix…
We provide some new properties of entanglement of formation. In particular, we obtain an additive lower bound for entanglement of formation. Subsequently we develop the concept of local orthogonality of ensembles which leads to the mixed…
The temperature dependence of the symmetry energy and symmetry free energy coefficients of infinite nuclear matter and of finite nuclei is investigated. For infinite matter, both these coefficients are found to have a weaker dependence on…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We solve the Schr\"odinger wave equation for the generalized Morse and Cusp molecular potential models. In the limit of high temperature, at first, we need to calculate the canonical partition function which is basically used to study the…
We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an…
New exact results about the nonequilibrium thermodynamics of open quantum systems at arbitrary timescales are obtained by considering all possible variations of initial conditions of a system, its environment, and correlations between them.…
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…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
The temperature dependence of the Casimir force between a real metallic plate and a metallic sphere is analyzed on the basis of optical data concerning the dispersion relation of metals such as gold and copper. Realistic permittivities…