33 citations · 62 across the 4 of their papers we have counts for
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cond-mat.mtrl-sci2013★ 6 cited
Grand-Canonical Quantized Liquid Density-Functional Theory in a Car-Parrinello Implementation
Christian F. J. Walther, Serguei Patchkovskii, Thomas Heine
Quantized Liquid Density-Functional Theory [Phys. Rev. E 2009, 80, 031603], a method developed to assess the adsorption of gas molecules in porous nanomaterials, is reformulated wi…
cond-mat.mtrl-sci2013
Efficient Estimation of Band Gaps in Transition-Metal Oxides and Chalcogenides using Density Functional Theory
Wenqing Li, Christian F. J. Walther, Agnieszka Kuc +1
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band ga…