相关论文: Electronic-enthalpy functional for finite systems …
We report on a new methodological approach to electrodynamics based on a fluidic viewpoint. We develop a systematic approach establishing analogies between physical magnitudes and isomorphism (structure-preserving mappings) between systems…
Several prior attempts to formulate the Laws of Thermodynamics for a small region within a larger quantum system have led to inconsistencies and unexplained infinities. The entropy and external work, in particular, require careful analysis…
Wave-function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the…
We discuss the dynamics and thermodynamics of systems with weak long-range interactions. Generically, these systems experience a violent collisionless relaxation in the Vlasov regime leading to a (usually) non-Boltzmannian quasi stationary…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
A microscopic understanding of the thermodynamic entropy in quantum systems has been a mystery ever since the invention of quantum mechanics. In classical physics, this entropy is believed to be the logarithm of the volume of phase space…
Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…
The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive…
A system comprising a $\Lambda$-type or V-type atom interacting with two radiation fields exhibits, during its dynamical evolution, interesting optical phenomena such as electromagnetically-induced transparency (EIT) and a variety of…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
The non-equilibrium dynamics of electrons is of a great experimental and theoretical value providing important microscopic parameters of the Coulomb and electron-phonon interactions in metals and other cold plasmas. Because of the…
In this paper we analyze the entropy and entropy production of a non-isolated quantum system described within the quantum Brownian motion framework. This is a very general and paradigmatic framework for describing non-isolated quantum…
Entropic dynamics (ED) is a framework that allows one to derive quantum theory as a Hamilton-Killing flow on the cotangent bundle of a statistical manifold. These flows are such that they preserve the symplectic and the (information) metric…
In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a phase-space Hamiltonian $\hat H_{PS}(\bf{X},\bf{\Pi})$ that…
To understand the pressure-induced changes in the electronic structure and the electron-phonon interaction in yttrium, we have studied hexagonal close-packed (hcp) yttrium, stable at ambient pressure and double hexagonal close-packed (dhcp)…
The electron sheath is a particular electron-rich sheath with negative net charges where plasma potential is lower than the biased electrode. Here an improved understanding of electron sheath theory is provided using both fluid and kinetic…
\'Eliashberg theory generalized to the case of the electron-phonon (EP) systems with the not constant density of electronic states, as well as to the case of the frequency dependent renormalization of both the electron mass and the chemical…
We introduce a systematic classification method for the analogs of phase transitions in finite systems. This completely general analysis, which is applicable to any physical system and extends towards the thermodynamic limit, is based on…