956 citations · 6.7k across the 107 of their papers we have counts for
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Time-dependent density functional theory: Past, present, and future
Kieron Burke, Jan Werschnik, E. K. U. Gross
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies.…
Optimal control of time-dependent targets
I. Serban, J. Werschnik, E. K. U. Gross
In this work, we investigate how and to which extent a quantum system can be driven along a prescribed path in Hilbert space by a suitably shaped laser pulse. To calculate the opti…
Superconducting properties of MgB2 from first principles
A. Floris, G. Profeta, N. N. Lathiotakis +6
Solid MgB has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the…
Ab-initio theory of superconductivity - I: Density functional formalism and approximate functionals
M. Lüders, M. A. L. Marques, N. N. Lathiotakis +6
A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms o…
Time-dependent electron localization function
Tobias Burnus, Miguel A. L. Marques, Eberhard K. U. Gross
In this article we present a generalization of the electron localization function (ELF) that can be used to analyze time-dependent processes. The time-dependent ELF allows the time…