956 citations · 6.7k across the 107 of their papers we have counts for
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Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF
Chen Li, Ryan Requist, E. K. U. Gross
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density func…
Asymptotic analysis of the Berry curvature in the Jahn-Teller model
Ryan Requist, Cesar R. Proetto, E. K. U. Gross
The effective Hamiltonian for the linear Jahn-Teller model describes the coupling between two electronic states and two vibrational modes in molecules or bulk crystal…
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…
Source-free exchange-correlation magnetic fields in density functional theory
S. Sharma, E. K. U. Gross, A. Sanna +1
Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: . However, it is also correct…
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…