Related papers: Scanning tunneling microscopy current from localiz…
The scanning tunneling microscopy induced luminescence (STML) can be used to probe the optical and electronic properties of molecules. Concerning the vibronic coupling, we model the molecule as a two-level system with the vibrational…
The dynamics of a many-body system coupled to an external environment represents a fundamentally important problem. To this class of open quantum systems pertains the study of energy transport and dissipation, dephasing, quantum measurement…
A scanning tunneling microscope (STM) can probe the inelastic spin excitations of single magnetic atoms in a surface via spin-flip assisted tunneling. A particular and intriguing case is the Mn dimer case. We show here that the existing…
We propose a mechanism to use scanning tunneling microscopy (STM) for direct measurements of the two-electron singlet-triplet exchange splitting $J$ in diatomic molecular systems, unsing the coupling between the molecule and the substrate…
On the spin-valve-like ferromagnet/spin glass/ferromagnet (FM/SG/FM) structure, the tunneling current is dominated by resistance switch (RS) instead of the local density of states according to the conventional tunneling theory. Here we show…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
We provide a new formulation of Time-Dependent Density Functional Theory (TDDFT) based on the geometric structure of the set of states constrained to have a fixed density. Orbital-free TDDFT is formulated using a hydrodynamics equation…
Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…
Time-dependent density functional theory (TDDFT) simulations of transient core-level spectroscopies require a balanced treatment of both valence- and core-electron excitations. To this end, tuned range-separated hybrid exchange-correlation…
Quantum tunnelling of electrons can be confined to the sub-cycle time scale of strong light fields, contributing decisively to the extreme time resolution of attosecond science. Because tunnelling also enables atomic-scale spatial…
Scanning tunneling microscopes (STM) are used extensively for studying and manipulating matter at the atomic scale. In spite of the critical role of the STM tip, the control of the atomic-scale shape of STM tips remains a poorly solved…
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…
We study the response of a conical metallic surface to an external electromagnetic (EM) field by representing the fields in basis functions containing integrable singularities at the tip of the cone. A fast analytical solution is obtained…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
The miniaturization of semiconductor devices to the scales where small numbers of dopants can control device properties requires the development of new techniques capable of characterizing their dynamics. Investigating single dopants…
Electrons in atoms and molecules move on attosecond time scales. Deciphering their quantum dynamics in space and time calls for high-resolution microscopy at this speed. While scanning tunnelling microscopy (STM) driven with terahertz…
The development of new experimental techniques for direct measurement of many-body correlations is crucial for unraveling the mysteries of strongly correlated electron systems. In this work, we propose a coincidence double-tip scanning…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
Spin-density-functional theory (SDFT) is the most widely implemented and applied formulation of density-functional theory. However, it is still finding novel applications, and occasionally encounters unexpected problems. In this paper we…