Related papers: Temperature dependence in interatomic potentials a…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
The Renyi entropy is a generalization of the usual concept of entropy which depends on a parameter q. In fact, Renyi entropy is closely related to free energy. Suppose we start with a system in thermal equilibrium and then suddenly divide…
The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the potential energy surface of this model can be decomposed…
Quantum thermodynamics aims to explore quantum features to enhance energy conversion beyond classical limits. While significant progress has been made, the understanding of caloric potentials in quantum systems remains incomplete. In this…
A model of low-temperature polar liquids is constructed that accounts for configurational heat capacity, entropy, and the effect of a strong electric field on the glass transition. The model is based on Pad{\'e}-truncated perturbation…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
The thermodynamic entropy of an isolated system is given by its von Neumann entropy. Over the last few years, there is an intense activity to understand thermodynamic entropy from the principles of quantum mechanics. More specifically, is…
A number of recent experiments report the low-temperature thermopower $\alpha$ and specific heat coefficients $\gamma=C_V/T$ of strongly correlated electron systems. Describing the charge and heat transport in a thermoelectric by transport…
We investigate how the temperature calculated from the microcanonical entropy compares with the canonical temperature for finite isolated quantum systems. We concentrate on systems with sizes that make them accessible to numerical exact…
The decay rate for a particle in a metastable cubic potential is investigated in the quantum regime by the Euclidean path integral method in semiclassical approximation. The imaginary time formalism allows one to monitor the system as a…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
Nanothermodynamics is the thermodynamics of small systems, which are signifcantly affected by their surrounding environments. In nanothermodynamics, Hill introduced the concept of subdivision potential, which charaterizes the…
Ultrafast laser radiation or beams of fast charged particles primarily excite the electronic system of a solid driving the target transiently out of thermal equilibrium. Apart from the nonequilibrium between the electrons and atoms, each…
We discuss the concept and design of effective atom-atom potentials that accurately describe any physical processes involving only states around the threshold. The existence of such potentials gives hope to a quantitative, and systematic,…
We develop an electronic-temperature dependent interatomic potential $\Phi (T_\text{e})$ for unexcited and laser-excited silicon. The potential is designed to reproduce ab initio molecular dynamics simulations by requiring force- and energy…
Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conductivity ($\kappa_{el}$) can be inferred from the Boltzmann…
The thermodynamic basis of classical mechanics is presented. In this framework, ideal Newtonian mechanics emerges as the zero-dissipation limit of a more general, dissipative theory. The thermodynamic approach predicts a novel dissipative…
The energy of fluctuating electromagnetic field is investigated for the thermal Casimir force acting between parallel plates made of real metal. It is proved that for nondissipative media with temperature independent dielectric permittivity…
Electron evaporation plays an important role in the electron temperature evolution and thus expansion rate in low-density ultracold plasmas. In addition, evaporation is useful as a potential tool for obtaining colder electron temperatures…
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is…