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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…

Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property,…

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…

In the strong field molecular tunneling ionization theory of Tong et al. [Phys. Rev. A 66, 033402 (2002)], the ionization rate depends on the asymptotic wavefunction of the molecular orbital from which the electron is removed. The orbital…

The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there is…

Density functional theory (DFT) is applied to atomic spectra under perturbations of superfluid liquid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the impurity atom, and the electronic DFT is…

Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…

The diffraction of fast atoms at crystal surfaces is ideal for a detailed investigation of the surface electronic density. However, instead of sharp diffraction spots, most experiments show elongated streaks characteristic of inelastic…

We present a dynamic density functional theory (dDFT) which takes into accou nt the advection of the particles by a flowing solvent. For potential flows we can use the same closure as in the absence of solvent flow. The structure of the…

Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…

The cold emission of particles from surfaces under intense electric fields is a process which underpins a variety of applications including atom probe tomography (APT), an analytical microscopy technique with near-atomic spatial resolution.…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

We have conducted a thorough theoretical and numerical investigation of the electronic susceptibility, polarizability, plasmons, their damping rates, as well as the static screening in pseudospin-1 Dirac cone materials with a flat band, or…

The problem of both electron and phonon scattering by wedge disclination dipoles (WDD) is studied in the framework of the deformation potential approach. The exact analytical results for the mean free path are obtained within the Born…

Polar metals are an underexplored material class combining two properties that are typically incompatible, namely a polar crystal structure and reasonable electrical conductivity. These intriguing materials offer a unique combination of…

The motion of molecules on solid surfaces is of interest for technological applications, but it is also a theoretical challenge. We study the deterministic and thermal diffusive dynamics of a dimer moving on a periodic substrate. The…

Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…

Strongly correlated transition-metal perovskite oxides pose a fundamental challenge for electronic-structure theory and for large-scale, data-driven materials discovery. While DFT+DMFT provides a quantitatively accurate description of such…

Describing analytically the transport properties of electrolytes, such as their conductivity or the self-diffusion of the ions, has been a central challenge of chemical physics for almost a century. In recent years, this question has…

We study a system of interacting particles in a periodically moving external potential, within the simplest possible description of paradigmatic symmetric exclusion process on a ring. The model describes diffusion of hardcore particles…