146 citations · 1k across the 33 of their papers we have counts for
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Low-density silicon allotropes for photovoltaic applications
Maximilian Amsler, Silvana Botti, Miguel A. L. Marques +2
Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was…
Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction
Tiago F. T. Cerqueira, Sun Lin, Maximilian Amsler +3
We use ab initio global structural prediction, and specifically the minima hopping method, to explore the periodic table in search of novel oxide phases. In total, we study 183 dif…
Generalized Pauli constraints in reduced density matrix functional theory
Iris Theophilou, Nektarios N. Lathiotakis, Miguel A. L. Marques +1
Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman's ensemble -representability conditions. Recently, the topic of pure-state -r…