Related papers: Scanning tunneling microscopy current from localiz…

The transfer Hamiltonian tunneling current is derived in a time-dependent density matrix formulation and is used to examine photon-assisted tunneling. Bardeen's tunneling expression arises as the result of first order perturbation theory in…

We introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation values. This is achieved by rewriting the electronic density…

In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate compounds containing a ferrocene moiety which is connected to i) thiol anchor groups on both…

Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…

We revisit the theory of the Kondo effect observed by a scanning-tunneling microscope (STM) for transition-metal atoms (TMAs) on noble-metal surfaces, including $d$ and $s$ orbitals of the TMA, surface and bulk conduction states of the…

With the invention of scanning probe techniques, direct imaging of single atoms and molecules became possible. Today, scanning tunnelling microscopy (STM) routinely provides angstrom-scale image resolution. At the same time, however, STM…

We propose a novel experimental probe for cold atomic gases analogous to the scanning tunnelling microscope (STM) in condensed matter. This probe uses the coherent coupling of a single particle to the system. Depending on the measurement…

We propose a novel probe technique capable of performing local low-temperature spectroscopy on a 2D electron system (2DES) in a semiconductor heterostructure. Motivated by predicted spatially-structured electron phases, the probe uses a…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains an open question. In this chapter we…

Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…

Scanning tunnelling microscopy (STM) with a functionalized tip apex reveals the geometric and electronic structure of a sample within the same experiment. However, the complex nature of the signal makes images difficult to interpret and has…

In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…

Molecular orbital (MO) is one of the most fundamental concepts for molecules, relating to all branches of chemistry, while scanning tunneling microscopy (STM) has been widely recognized for its potential to measure the spatial distribution…

The surface tunneling microscope (STM) method probes the itinerant conduction electron spectrum which is influenced by the presence of collective order parameters. It may in fact be used as a tool to obtain important information about their…

The search for topological superconductors has recently become a key issue in condensed matter physics, because of their possible relevance to provide a platform for Majorana bound states, non-Abelian statistics, and fault-tolerant quantum…

Tunneling spectroscopy played a central role in the experimental verification of the microscopic theory of superconductivity in the classical superconductors. Initial attempts to apply the same approach to high-temperature superconductors…

Terahertz scanning tunneling microscopy (THz-STM) has emerged as a potent technique for probing ultrafast nanoscale dynamics with exceptional spatiotemporal precision, whereby the acquisition of THz near-field waveforms holds paramount…

Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…

We present a robust but still efficient simulation approach for high-resolution scanning tunneling microscopy with a flexible tip apex showing sharp submolecular features. The approach takes into account the electronic structure of sample…