相关论文: Solving Lyapunov equations for electrically driven…

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…

Plasmons and polar phonons are elementary electrodynamic excitations of matter. In 2d and at long wavelengths, they couple to light and act as the system polaritons. They also dictate the scattering of charged carriers. Van der Waals…

Mutual Coulomb interactions between electrons lead to a plethora of interesting physical and chemical effects, especially if those interactions involve many fluctuating electrons over large spatial scales. Here, we identify and study in…

We present an approach to describing fluctuational electrodynamic (FED) interactions, particularly van der Waals (vdW) interactions as well as radiative heat transfer (RHT), between material bodies of vastly different length scales,…

We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within Density Functional Theory (DFT), with particular emphasis on linear-scaling (LS)…

Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t'). The popular adiabatic local-density…

Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…

The dispersion interaction between a pair of parallel DNA double-helix structures is investigated by means of the van der Waals density functional (vdW-DF) method. Each double-helix structure consists of an infinite repetition of one B-DNA…

We study the asymptotic long-range behavior of the time-dependent correlation function of the surface charge density induced on the interface between two media of distinct dielectric functions which are in thermal equilibrium with one…

We derive a closed equation for the empirical concentration of colloidal particles in the presence of both hydrodynamic and direct interactions. The ensemble average of our functional Langevin equation reproduces known deterministic Dynamic…

Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…

We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…

Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems is the presence of two very distinct interactions scales…

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from…

Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture…

We present the theoretical derivation and numerical implementation of the linear response equations for relativistic quantum electrodynamical density functional theory (QEDFT). In contrast to previous works based on the Pauli-Fierz…

On the basis of a hydrodynamical model analogous to that in critical fluids, we investigate the influences of shear flow upon the electrostatic contribution to the viscosity of binary electrolyte solutions in the Debye-H\"{u}ckel…

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…

There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals…