956 citations · 6.7k across the 107 of their papers we have counts for
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Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
José A. Flores-Livas, Maximilian Amsler, Christoph Heil +6
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attai…
Spectrum for non-magnetic Mott insulators from power functional within Reduced Density Matrix Functional Theory
Y. Shinohara, S. Sharma, S. Shallcross +3
A fully first principles theory capable of treating strongly correlated solids remains the outstanding challenge of modern day materials science. This is exemplified by the transit…
Laser-induced electron localization in H: Mixed quantum-classical dynamics based on the exact time-dependent potential energy surface
Yasumitsu Suzuki, Ali Abedi, Neepa T. Maitra +1
We study the exact nuclear time-dependent potential energy surface (TDPES) for laser-induced electron localization with a view to eventually developing a mixed quantum-classical dy…
Demonstration of Optimal Control of Laser Induced Spin-Orbit Mediated Ultrafast Demagnetization
P. Elliott, K. Krieger, J. K. Dewhurst +2
Laser induced ultrafast demagnetization is the process whereby the magnetic moment of a ferromagnetic material is seen to drop significantly on a timescale of s of femtosec…
A coupled-trajectory quantum-classical approach to decoherence in non-adiabatic processes
Seung Kyu Min, Federica Agostini, E. K. U. Gross
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of th…
Ab initio calculation of a Pb single layer on a Si substrate: two-dimensionality and superconductivity
A. Linscheid, A. Sanna, E. K. U. Gross
We report on first principles calculations of superconductivity in a single layer of lead on a silicon substrate including a full treatment of phononic and RPA screened coulomb int…