956 citations · 6.7k across the 107 of their papers we have counts for
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Extending solid-state calculations to ultra long-range length scales
Tristan Müller, Sangeeta Sharma, E. K. U. Gross +1
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the m…
Exact factorization-based density functional theory of electron-phonon systems
Ryan Requist, C. R. Proetto, E. K. U. Gross
Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density , a conditional probability…
Competing spin transfer and dissipation at Co/Cu(001) interfaces on femtosecond timescales
J. Chen, U. Bovensiepen, A. Eschenlohr +5
By combining interface-sensitive non-linear magneto-optical experiments with femtosecond time resolution and ab-initio time-dependent density functional theory, we show that optica…
Spin-density fluctuations and the fluctuation-dissipation theorem in 3d ferromagnetic metals
A. L. Wysocki, V. N. Valmispild, A. Kutepov +5
Spatial and time scales of spin density fluctuations (SDF) were analyzed in 3d ferromagnets using ab initio linear response calculations of complete wavevector and energy dependenc…
Large magnetocrystalline anisotropy in tetragonally distorted Heuslers: a systematic study
Y. -i. Matsushita, G. Madjarova, J. K. Dewhurst +4
With a view to the design of hard magnets without rare earths we explore the possibility of large magnetocrystalline anisotropy energies in Heusler compounds that are unstable with…
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…