Related papers: Fluctuational Electrodynamics in Atomic and Macros…
Fluctuations associated with relaxations in far-from-equilibrium regime is of fundamental interest for a large variety of systems within broad scales. Recent advances in techniques such as spectroscopy have generated the possibility for…
A novel unified Hamiltonian approach is proposed to solve Maxwell-Schrodinger equation for modeling the interaction between classical electromagnetic (EM) fields and particles. Based on the Hamiltonian of electromagnetics and quantum…
The structure and stability of atomic and molecular systems with van der Waals (vdW) bonding are often determined by the interplay between attractive dispersion interactions and repulsive interactions caused by electron confinement. Arising…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
We study non-equilibrium (NE) fluctuation-dissipation (FD) relations in the context of quantum thermoelectric transport through a two-terminal nanodevice, in the steady-state and with interaction. The FD relations for the one- and…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
As exposure to electromagnetic waves becomes increasingly widespread, it is important to quantify how incident fields couple into biological tissue and where absorbed energy is deposited. This work presents an analytical, physics based…
Fluctuating hydrodynamics provides a model for fluids at mesoscopic scales where thermal fluctuations can have a significant impact on the behavior of the system. Here we investigate a model for fluctuating hydrodynamics of a single…
The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. The role of…
The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…
The electron energy distribution function (EEDF) in low-temperature plasmas exhibits features not fully captured by classical collisional models, particularly across the transition from kinetic to hydrodynamic regimes. This work attributes…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
The successful assembly of heterostructures consisting of several layers of different 2D materials in arbitrary order by exploiting van der Waals forces has truly been a game changer in the field of low dimensional physics. For instance,…
We investigate simultaneous effects of finite system size and global charge conservation on thermal fluctuations in the vicinity of a critical point. For that we consider a finite interacting system which exchanges particles with a finite…
We develop fluctuational electrodynamics for media with nonlinear optical response in and out of thermal equilibrium. Starting from the stochastic nonlinear Helmholtz equation and using the fluctuation dissipation theorem, we obtain…
Understanding the interaction of organic molecules with TiO2 surfaces is important for a wide range of technological applications. While density functional theory (DFT) calculations can provide valuable insight about these interactions,…
The zero temperature response of an interacting electron liquid to a time-dependent vector potential of wave vector q and frequency w such that q << q_F, qv_F<< w << E_F/hbar (where q_F, v_F and E_F are the Fermi wavevector, velocity and…
Intercalation of magnetic atoms into van der Waals materials provides a versatile platform for tailoring unconventional magnetic properties. However, its impact on electronic dimensionality and exchange mechanisms remains poorly understood.…
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…