Related papers: Surface-response functions obtained from equilibri…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. The recently developed adaptive local basis functions form an accurate and systematically improvable basis set for solving Kohn-Sham density…
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…
A polarization and response function for finite systems and temperatures is derived from linearizing the Vlasov equation. Besides the Lindhard response function in local density approximation we obtain an additional contribution due to the…
We propose a new, controlled approximation scheme that explicitly includes the effects of non-local correlations on the $D=\infty$ solution. In contrast to usual $D=\infty$, the selfenergy is selfconsistently coupled to two-particle…
In this research we report the dielectric response of a finite temperature electron gas, electrostatically interacting with both external and self-induced plasmonic fields, in the well-known random phase approximation. The generalized…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
We study the conformal type of surfaces spread over the sphere via random quasiconformal maps. Constructing a random Beltrami coefficient on the complex plane, we obtain a locally quasiconformal homeomorphism with prescribed dilatation that…
Elliptic partial differential equations on surfaces play an essential role in geometry, relativity theory, phase transitions, materials science, image processing, and other applications. They are typically governed by the Laplace-Beltrami…
Stepped well-ordered semiconductor surfaces are important as nanotemplates for the fabrication of one-dimensional nanostructures which are candidates of intriguing electronic properties. Therefore a detailed understanding of the underlying…
We solve for the electronic Raman scattering response functions on an infinite-dimensional hypercubic lattice employing dynamical mean field theory. This contribution extends previous work on the nonresonant response to include the mixed…
Viscoelasticity and rate-dependent adhesion of soft matter lead to difficulties in modeling the 'relatively simple' problem of a rigid sphere in contact with a viscoelastic half-space. For this reason, approximations in describing surface…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
We extend our previous study of surface tension of ionic solutions and apply it to the case of acids (and salts) with strong ion-surface interactions. These ion-surface interactions yield a non-linear boundary condition with an effective…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
A functional analytic approach to obtaining self-improving properties of solutions to linear non-local elliptic equations is presented. It yields conceptually simple and very short proofs of some previous results due to Kuusi-Mingione-Sire…
The Fermi surface topology plays an important role in the macroscopic properties of metals. It can be particularly sensitive to electron correlation, which appears to be especially significant for the weak itinerant ferromagnet ZrZn$_{2}$.…
We develop a quantum-mechanical theory for Landau damping of surface plasmons in metal nanostructures larger that the characteristic length for nonlocal effects. We show that the electron surface scattering, which facilitates plasmon decay…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the exchange-correlation energy were used: LDA, PBE, LDA/PBE+$U$,…
The Landau Fermi-liquid and extended Gutzwiller periodic-orbit theories are presented for the semiclassical description of collective excitations in nuclei, which are close to main topics of the fruitful activity of S.T. Belyaev. Static…