Related papers: Surface-response functions obtained from equilibri…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of…
Linearizing the appropriate kinetic equation we derive general response functions including selfconsistent mean fields or density functionals and collisional dissipative contributions. The latter ones are considered in relaxation time…
The response of the Fermi energy to external perturbations governs key physical observables at metallic interfaces. Although this response admits a local formulation in terms of the Fukui function, its evaluation has traditionally been…
We propose a new approach to obtain the nanoscale morphology of rough surfaces from low-temperature adsorption experiments. Our method is based on one of the most realistic models of rough surfaces formulated in terms of random correlated…
Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…
We theoretically study the many-body effects of electron electron interaction on the single particle spectral function of doped bilayer graphene. Using random phase approximation, we calculate the real and imaginary part of the self-energy…
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…
Mean-Field Ring Polymer Molecular Dynamics (MF-RPMD) is a powerful, efficient, and accurate method for approximate quantum dynamic simulations of multi-level system dynamics. Initial efforts to compute nonadiabatic reaction rates using…
Using the dynamical mean-field theory, we calculate the effective electron mass in the Hubbard model on a semi-infinite lattice. At the surface the effective mass is strongly enhanced. Near half-filling this gives rise to a…
We derive a model to describe the interaction of an rf-SQUID (radio frequency superconducting quantum interference device) based metasurface with free space electromagnetic waves. The electromagnetic fields are described on the base of…
The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wavefunctions. Our analysis is…
The random-phase-approximation semiclassical scheme for description of plasmon excitations in large metallic nanospheres, with radius range 10-60 nm, is formulated in an all-analytical version. The spectrum of plasmons is determined…
A recent trend in Non-Rigid Structure-from-Motion (NRSfM) is to express local, differential constraints between pairs of images, from which the surface normal at any point can be obtained by solving a system of polynomial equations. The…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
We study the role of strong electron confinement in surface-enhanced Raman scattering from molecules adsorbed on small noble-metal particles. We describe a new source of Raman signal enhancement which originates from different behavior of…
The role of surface collective excitations in the electron relaxation in small metal particles is studied. It is shown that the dynamically screened electron-electron interaction in a nanoparticle contains a size-dependent correction…