Related papers: Scanning tunneling microscopy current from localiz…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
On the occasion of its 25th anniversary, we revise Chen's derivative rule for electron tunneling [C.J. Chen, Phys. Rev. B 42, 8841 (1990)] for the purpose of computationally efficient simulations of scanning tunneling microscopy (STM) based…
Scanning Tunneling Microscopy (STM) is a powerful technique that utilizes quantum tunneling to visualize atomic surfaces with high precision. This study presents detailed topographic maps and evaluates the local density of states (LDOS) for…
We theoretically investigate spin-polarized transport in a system composed of a ferromagnetic Scanning Tunneling Microscope (STM) tip coupled to an adsorbed atom (adatom) on a host surface. Electrons can tunnel directly from the tip to the…
The molecular dark state participates in many important photon-induced processes, yet is typically beyond the optical-spectroscopic measurement due to the forbidden transition dictated by the selection rule. In this work, we propose to use…
Scanning probe microscopy (SPM) images of regularly arranged spatially periodic objects can be processed crystallographically. The resulting information may be used to remove from the SPM image distortions that are due to a less than…
The Planar Model of the Electrode-Vacuum-Electrode configuration for STM in which electrode surfaces are assumed to be infinite parallel planes, with atomic size separation and vacuum between them, is used to calculate tunneling current…
Scanning Tunneling Microscopy (STM) has revolutionized our atomic scale understanding of surfaces and accelerated progress in nanotechnology. This technique, however, is restricted to metal or semiconducting samples, as it requires a tiny…
We consider a scanning tunneling microscope (STM) such that tunneling occurs through two atomically sharp protrusions on its tip. When the two protrusions are separated by at least several atomic spacings, the differential conductance of…
The analysis of the electronic surface properties of transition metal oxides being key materials for future nanoelectronics requires a direct characterization of the conductivity with highest spatial resolution. Using local conductivity…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
We introduce a novel control mode for Scanning Tunneling Microscopy (STM) that leverages di/dz feedback. By superimposing a high-frequency sinusoidal modulation on the control signal, we extract the amplitude of the resulting tunneling…
The interpretation of experimental spatially resolved scanning tunneling spectroscopy (STS) maps of close-shell molecules on surfaces is usually interpreted within the framework of oneelectron molecular orbitals. Although this standard…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
The Scanning Tunneling Microscope (STM) is a powerful instrument to study electronic density of states at surfaces down to atomic scale. Many interesting samples require studying variations as a function of the magnetic field, which is most…
A microscopic theory of the transport in a scanning tunnelling microscope (STM) set-up is introduced for \pi-conjugated molecules on insulating films, based on the density matrix formalism. A key role is played in the theory by the energy…