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Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We review some of the recent results on equilibration of one-dimensional quantum liquids. The low-energy properties of these systems are described by the Luttinger liquid theory, in which the excitations are bosonic quasiparticles. At low…
The properties of excited nuclear matter and the quest for a phase transition which is expected to exist in this system are the subject of intensive investigations. High energy nuclear collisions between finite nuclei which lead to matter…
A two dimensional magnetic particle in the presence of an external magnetic field is studied. Equilibrium thermodynamical properties are derived by evaluating analytically the partition function. When the external field is applied…
Equilibrium phase transitions usually emerge from the microscopic behavior of many-body systems and are associated to interesting phenomena such as the generation of long-range order and spontaneous symmetry breaking. They can be defined…
We investigate stability of non-equilibrium steady states of Bose-Einstein condensates with a local one-body loss in the presence of double potential barriers. We construct an exactly solvable mean-field model, in which the local loss and…
The equilibration of enzyme and complex concentrations in deterministic Michaelis-Menten reaction networks underlies the hyperbolic dependence between the input (substrates) and output (products). This relationship was first obtained by…
What is really measured in dynamic calorimetric experiments is still an open question. This paper is devoted to this question, which can be usefully envisaged by means of macroscopic non-equilibrium thermodynamics. From the pioneer work of…
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…
Micro-calorimetry offers significant potential as a quantitative method for studying the structure and function of biological systems, for instance, by probing the excess heat released by cellular or sub-cellular structures, isothermal or…
Multiparticle collision dynamics (MPC), a particle-based mesoscale simulation technique for com- plex fluid, is widely employed in non-equilibrium simulations of soft matter systems. To maintain a defined thermodynamic state, thermalization…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
As recently manifested , the quench dynamics of isolated quantum systems consisting of a finite number of particles, is characterized by an exponential spreading of wave packets in the many-body Hilbert space. This happens when the…
Many systems, when initially placed far from equilibrium, exhibit surprising behavior in their attempt to equilibrate. Striking examples are the Mpemba effect and the cooling-heating asymmetry. These anomalous behaviors can be exploited to…
\emph{Probabilistic hysteresis} is a manifestation of irreversibility in a small, isolated classical system [Sci. Rep. 9, 14169]: after a slow cyclic sweep of a control parameter, the probability that a microcanonical ensemble returns to…
This paper shows how mesoscopic nonequilibrium thermodynamics can be applied to condensation and evaporation. By extending the normal set of thermodynamic variables with two internal variables, we are able to give a new theoretical…
Investigating properties of phase change materials (PCMs) is an important issue due to their extensive use in heat storage systems and thermal regulation devices. Improvement of the efficiency of such systems should be based on a better…
In this paper we study the equilibrium statistical mechanical as well as the dynamical properties of a Sherrington and Kirkpatrick model in a multi-bath setting introduced in [4]. We show that the free energy per particle in the…
The nonequilibrium thermodynamics of interacting quantum many-body systems is investigated within the framework of thermal time-dependent density functional theory using a generalized linear-response formulation for the full quantum work…