956 citations · 6.7k across the 107 of their papers we have counts for
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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…
Superconductivity in lithium, potassium and aluminium under extreme pressure: A first-principles study
G. Profeta, C. Franchini, N. N. Lathiotakis +7
Extreme pressure strongly affects the superconducting properties of ``simple'' elemental metals, like Li, K and Al. Pressure induces superconductivity in Li (as high as 17 K), whil…
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…
Tailoring laser pulses with spectral and fluence constraints using optimal control theory
J. Werschnik, E. K. U. Gross
Within the framework of optimal control theory we develop a simple iterative scheme to determine optimal laser pulses with spectral and fluence constraints. The algorithm is applie…
Open shells in reduced-density-matrix-functional theory
N. N. Lathiotakis, N. Helbig, E. K. U. Gross
Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy fun…