33 citations · 62 across the 4 of their papers we have counts for
4 papers
Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects
Mohammad Wahiduzzaman, Christian F. J. Walther, Thomas Heine
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid…
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…
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…
Is reduced-density-matrix functional theory a suitable vehicle to import explicit correlations into density-functional calculations?
Peter E. Bloechl, Christian F. J. Walther, Thomas Pruschke
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integr…