相关论文: Electronic-enthalpy functional for finite systems …

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

Without access to the full quantum state, modeling dissipation in an open system requires approximations. The physical soundness of such approximations relies on using realistic microscopic models of dissipation that satisfy completely…

Closed nonrelativistic (nonretarded) theory of conservative and dissipative electromagnetic forces and heat exchange between moving particles (nanoprobes) and a surface (flat and cylindrical) is reviewed. The formalism is based on methods…

In this work we analyze the entropic properties of the Euler equations when the system is closed with the assumption of a polytropic gas. In this case, the pressure solely depends upon the density of the fluid and the energy equation is not…

The change of the von Neumann entropy of a set of harmonic oscillators initially in thermal equilibrium and interacting linearly with an externally driven quantum system is computed by adapting the Feynman-Vernon influence functional…

Here we make use of the Hellmann-Feynman theorem, with the aim to calculate macroscopic quantum velocities instead of forces, and we show how it is possible to derive the expression of the work per unit time, per unit volume (power density)…

The Z method is a popular atomistic simulation method for determining the melting temperature where a sequence of molecular dynamics runs are carried out to target the lowest system energy where the solid always melts. Homogeneous melting…

We present an eigenmode following method (EMF) that has been developed for the numerical scanning of the potential energy surface and the direct calculation of entropy and pre-exponential factors of Arrhenius-like transition rates in the…

The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…

Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…

Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…

After a brief introduction to the concept of entanglement in quantum systems, I apply these ideas to many-body systems and show that the von Neumann entropy is an effective way of characterising the entanglement between the degrees of…

Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…

\'Eliashberg theory, being generalized to the electron-phonon (EP) systems with not constant density of electronic states, as well as to the frequency behavior of the renormalization of both the electron mass and the chemical potential, is…

The entropic dynamics (ED) approach to quantum mechanics is ideally suited to address the problem of measurement because it is based on entropic and Bayesian methods of inference that have been designed to process information and data. The…

We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…

The von Neumann entropy of various quantum dissipative models is calculated in order to discuss the entanglement properties of these systems. First, integrable quantum dissipative models are discussed, i.e., the quantum Brownian motion and…

We establish Extended Thermodynamics (ET) of rarefied polyatomic gases with six independent fields, i.e., the mass density, the velocity, the temperature and the dynamic pressure, without adopting the near-equilibrium approximation. The…

Entropic Dynamics (ED) is a framework in which Quantum Mechanics is derived as an application of entropic methods of inference. In ED the dynamics of the probability distribution is driven by entropy subject to constraints that are codified…

We develop the theory of hydrodynamics of an isotropic Fermi liquid of electrons coupled to isotropic acoustic phonons, assuming that umklapp processes may be neglected. At low temperatures, the fluid is approximately Galilean invariant; at…