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12 papers · 2 filters
Surface-electronic structure of La(0001) and Lu(0001)
D. Wegner, A. Bauer, Yu. M. Koroteev +4
Most spectroscopic methods for studying the electronic structure of metal surfaces have the disadvantage that either only occupied or only unoccupied states can be probed, and the…
Anderson localization in carbon nanotubes: defect density and temperature effects
Blanca Biel, F. J. Garcia-Vidal, Angel Rubio +1
The role of irradiation induced defects and temperature in the conducting properties of single-walled (10,10) carbon nanotubes has been analyzed by means of a first-principles appr…
Measuring the kernel of time-dependent density functional theory with X-ray absorption spectroscopy of 3d transition metals
A. Scherz, E. K. U. Gross, H. Appel +4
The 2p-3d core hole interaction in the L2,3 absorption spectra of the 3d transition metals is treated within time-dependent density functional theory (TDDFT). A simple three-level…
Double-Pole Approximation in Time-Dependent Density Functional Theory
H. Appel, E. K. U. Gross, K. Burke
A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two…
First-principles approach to Non-Collinear Magnetism: towards Spin-dynamics
S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl +6
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-co…
First-Principle Description of Correlation Effects in Layered Materials
Andrea Marini, P. García-González, Angel Rubio
We present a first-principles description of anisotropic materials characterized by having both weak (dispersion-like) and strong covalent bonds, based on the Adiabatic--Connection…