Related papers: Scanning tunneling microscopy current from localiz…
Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be…
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…
Local current-voltage characteristics for low-dimensional transition metal dichalcogenides (LD-TMD), as well as the reconstruction of their local density of states (LDOS) from scanning tunneling microscopy (STM) experiments is of…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
We derive and analyse the equation of motion for the spin degrees of freedom within time-dependent spin-density-functional theory (TD-SDFT). Results are (i) a prescription for obtaining many-body corrections to the single-particle spin…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Multi-orbital superconductors combine unconventional pairing with complex band structures, where different orbitals in the bands contribute to a multitude of superconducting gaps. We here demonstrate a fresh approach using low-temperature…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
We introduce a mode of operation for studying the vortex phase in superconductors using scanning tunnelling microscopy (STM). While in the conventional STM method, the tip is scanned over a sample in which a fixed vortex pattern is…
The revised Chen's derivative rule for electron tunneling is implemented to enable computationally efficient first-principles-based calculations of the differential conductance dI/dV for scanning tunneling spectroscopy (STS) simulations.…
The physical properties of ultrathin NaCl overlayers on the stepped Cu(311) surface have been characterized using scanning tunneling microscopy (STM) and spectroscopy, and density functional calculations. Simulations of STM images and…
Spin-polarized scanning tunneling microscopy (SP-STM) experiments on ultrathin films with non-collinear spin textures demonstrate that resonant tunneling allows for atomic-scale spin-sensitive imaging in real space at tip-sample distances…
We report scanning tunneling microscopy studies of individual adatoms deposited on an InSb(110) surface. The adatoms can be reproducibly dropped off from the STM tip by voltage pulses, and impact tunneling into the surface by up to ~100x.…
Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We present a scanning tunneling microscopy (STM) technique to simultaneously measure the topography, the local tunnel barrier height (dI/dz) and the differential conductivity (dI/dV). We modulate the voltage and tip piezo with small…
In recent years, a number of dynamical density functional theories (DDFTs) have been developed for describing the dynamics of the one-body density of both colloidal and atomic fluids. In the colloidal case, the particles are assumed to have…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We introduce a method for a combined calculation of charge and vector spin transport of elastically tunneling electrons in magnetic scanning tunneling microscopy (STM). The method is based on the three-dimensional Wentzel-Kramers-Brillouin…
Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…