Related papers: Scanning tunneling microscopy current from localiz…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Crystallographic image processing (CIP) techniques may be utilized in scanning probe microscopy (SPM) to glean information that has been obscured by signals from multiple probe tips. This may be of particular importance for scanning…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
Theory predicts that the currents in scanning tunneling microscopy (STM) and the attractive forces measured in atomic force microscopy (AFM) are directly related. Atomic images obtained in an attractive AFM mode should therefore be…
Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can…
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…
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT)…
Lightwave-driven scanning tunnelling microscopy (STM) at near-IR frequencies promises an unprecedented combination of atomic spatial resolution and temporal resolution approaching the attosecond range. To achieve this goal, high-sensitivity…
A scanning tunneling microscope (STM) has been equipped with a nanoscale force sensor and signal transducer composed of a single D2 molecule that is confined in the STM junction. The uncalibrated sensor is used to obtain ultra-high…
A technique to locally generate mechanical vibrations in freestanding graphene using scanning tunneling microscopy (STM) is presented. The frequency of the mechanical vibrations is tuned over nearly four decades and is centered around 10…
In a Scanning Tunneling Microscope (STM), when a tunneling electron treated as a point charge enters the barrier region between the tip and the sample, it induces image charges on the conducting surfaces, which modifies the shape of the…
A simple model is introduced to describe conductance measurements between a scanning tunneling microscope (STM) tip and a noble metal surface with adsorbed transition metal atoms which display the Kondo effect. The model assumes a realistic…
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…
The simultaneous combination of scanning probe methods (tunnelling and force microscopies, STM and AFM) is a unique way to get an information about crystallographic and electronic structure of the studied surface. Here we apply these…
The local work function of a surface determines the spatial decay of the charge density at the Fermi level normal to the surface. Here, we present a method that enables simultaneous measurements of local work function and tip-sample forces.…
We extend the orbital-dependent electron tunneling model implemented within the three-dimensional (3D) Wentzel-Kramers-Brillouin (WKB) atom-superposition approach to simulate spin-polarized scanning tunneling microscopy (SP-STM) above…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Achieving a high intensity in inelastic scanning tunneling spectroscopy (IETS) is important for precise measurements. The intensity of the IETS signal can vary up to a factor three for various tips without an apparent reason accessible by…