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

A setup for studying the influence of external electric fields on dynamic surface processes is described. Spatially-extended homogeneous electric fields are realized by applying a DC voltage in between a planar electrode and a metallic…

We present an approach for reconstructing the distribution of electronic internal quantum pressure in the electronic continuum of solids from the experimental electron density. Using the formalism of the density functional theory, we obtain…

Thermodynamic quantities of the hard-sphere system in the steady state with a small heat flux are calculated within the continuous media approach. Analytical expressions for pressure, internal energy, and entropy are found in the…

This study presents a finite element and virtual element (FE-VE) coupled method for thermomechanical analysis in electronic packaging structures. The approach partitions computational domains strategically, employing FEM for regular…

A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…

We present a universal thermodynamic framework for quantum systems that may be strongly coupled to thermal environments. Unlike previous approaches, our method enables a clear definition of thermostatic properties while preserving the same…

We propose a physical setup that can be used to simulate the quantum dynamics of the Ising model with present-day technology. Our scheme consists of electrons floating on superfluid helium which interact via Coulomb forces. In the limit of…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…

Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…

In this letter, by writing the volume as a function of coordinates of atoms, we present a new constant-pressure molecular dynamics method with parameters free. This method is specially appropriate for the finite system in which the periodic…

The formalism for a linear-response many-body treatment of the electronic contributions to thermal transport is developed for multilayered nanostructures. By properly determining the local heat-current operator, it is possible to show that…

Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…

Electromagnetic crimping is a high-velocity joining method to join highly conductive workpieces where a pulsed magnetic field is applied without any working medium or mechanical contact to deform the workpiece. This work explores…

The $f$-electron materials have many unique properties under pressure, thus of great interest in high-pressure physics and related industrial fields. However, the $f$-electrons pose a substantial challenge to simulations since the electron…

The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…

For complex molecules, nuclear degrees of freedom can act as an environment for the electronic `system' variables, allowing the theory and concepts of open quantum systems to be applied. However, when molecular system-environment…

Finite-temperature DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM). Subclasses of WCM are Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy…

We construct upper bounds on entanglement entropies of many-body quantum states that have fixed energy expectation values with respect to geometrically local Hamiltonians. Our focus is on entanglement entropies of subsystems that make up…

Systems involving N-identical interacting particles under quantum confinement appear in many areas of physics, including chemical, condensed matter, and atomic physics. We discuss a beyondmean- field perturbation method that is applicable…

Effects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy (TaNb)$_{0.67}$(HfZrTi)$_{0.33}$ are studied in the pressure range 0 - 100 GPa. The electronic structure is…