Related papers: Electronic-enthalpy functional for finite systems …
Extensive body of work has shown that for the model of a non-interacting electron in a random potential there is a quantum critical point for dimensions greater than two---a metal-insulator transition. This model also plays an important…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
\'Eliashberg theory, being generalized to the case of the electron-phonon (EP) systems with the not constant density of electronic states, as well as to the frequency behavior of the renormalization of both the electron mass and the…
Fundamental mechanisms of energy storage, corrosion, sensing, and multiple biological functionalities are directly coupled to electrical processes and ionic dynamics at solid-liquid interfaces. In many cases, these processes are spatially…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
In two and three dimensions, this study is focused on the numerical analysis of an eigenproblem associated with a fluid-structure model for sloshing and elasto-acoustic vibration. We use a displacement-Herrmann pressure formulation for the…
A new approach to calculating current-induced forces in charge transport through nanosystems is introduced. Starting from the fully quantum mechanical hierarchical equations of motion formalism, a timescale separation between electronic and…
Theoretical understanding of the scaling of entropies and the mutual information has led to significant advances in the research of correlated states of matter, quantum field theory, and gravity. Measuring von Neumann entropy in quantum…
We calculate the entanglement entropy of strongly correlated low-dimensional fermions in metallic, superfluid and antiferromagnetic insulating phases. The entanglement entropy reflects the degrees of freedom available in each phase for…
We propose a means for constructing highly accurate equations of state (EOS) for elemental solids and liquids essentially from first principles, based upon a particular decomposition of the underlying condensed matter Hamiltonian for the…
We present a self-contained theoretical and computational framework for dynamics following photoexcitation in quantum dots near planar interfaces. A microscopic Hamiltonian parameterized by first principles calculations is merged with a…
Traditionally, phase transitions are defined in the thermodynamic limit only. We propose a new formulation of equilibrium thermo-dynamics that is based entirely on mechanics and reflects just the {\em geometry and topology} of the N-body…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoids the inaccuracies of traditional force calculations using…
Dissipative quantum systems are frequently described within the framework of the so-called "system-plus-reservoir" approach. In this work we assign their description to the Maximum Entropy Formalism and compare the resulting thermodynamic…
In a previous work one of the authors proposed a simple model for studying systems under pressure based on the Thomas-Fermi (TF) model of single atom. In this work we intend to extend the previous work to more general Thomas-Fermi models…
This work expands on our recently introduced low Mach enthalpy method [1] for simulating the melting and solidification of a phase change material (PCM) alongside (or without) an ambient gas phase. The method captures PCM's volume change…
The first aims of this work are to endorse the advent of finitely additive set functions as equilibrium states and the possibility to replace the metric entropy by an upper semi-continuous map associated to a general variational principle.…
We investigate holographically the entanglement entropy of a nonconformal medium whose dual geometry is described by an Einstein-Maxwell-dilaton theory. Due to an additional conserved charge corresponding to the number operator, its…
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…