Related papers: Surface-response functions obtained from equilibri…
The potentially significant role of the surface of an elastic body in the overall response of the continuum can be described using the mature theory of surface elasticity. The objective of this contribution is to detail the finite element…
The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures,…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
Dynamic surface effects in the isoscalar dipole modes of heavy nuclei are studied within a semiclassical model based on the solution of the Vlasov kinetic equation for finite Fermi systems with a moving surface. In order to clarify the role…
Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…
Understanding how electronic structure determines the reactivity of solid surface, is a central topic of modern surface science. This is mostly commonly done through some intermediate quantity termed descriptor. However, such descriptors…
We present an implementation of the linear density response function within the projector-augmented wave (PAW) method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response…
We study the surface plasmon modes of an arbitrarily shaped nanoparticle in the electrostatic limit. We first deduce an eigenvalue equation for these modes, expressed in terms of the Dirichlet-Neumann operators. We then use the properties…
Accurate and fast calculations of localized surface plasmon resonances (LSPR) in metallic nanoparticles is essential for applications in sensing, nano-optics, and energy harvesting. Although full-wave numerical techniques such as the…
Physisorption or chemisorption from dilute polymer solutions often entails irreversible polymer-surface bonding. We present a theory of the non-equilibrium layers which result. While the density profile and loop distribution are the same as…
Stimuli-responsive macromolecules display large conformational changes during their dynamics, sometimes switching states, and are an integral property for the development of soft functional materials. Here, we introduce a mean-field…
We introduce a quasi-local integral functional and scalar quasi-local variables to examine a wide class of spherically symmetric inhomogeneous spacetimes that generalize the Lemaitre-Tolman-Bondi (LTB) dust solutions ("LTB" spacetimes). By…
The effective-surface approximation is extended taking into account derivatives of the symmetry-energy density per particle with respect to the mean particle density. The isoscalar and isovector particle densities in this extended…
The effective surface approximation is extended accounting for derivatives of the symmetry energy density per particle. Using the analytical isovector surface energy constants within the Fermi-liquid droplet model, one obtains energies and…
We introduce a method for calculating the dielectric function of nanostructures with an arbitrary band dispersion and Bloch wave functions. The linear response of a dissipative electronic system to an external electromagnetic field is…
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion corrected to reproduce the fourth-order gradient expansion…
At low energies, electrons in doped graphene sheets are described by a massless Dirac fermion Hamiltonian. In this work we present a semi-analytical expression for the dynamical density-density linear-response function of noninteracting…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…