85 citations · 264 across the 7 of their papers we have counts for
4 papers · 1 filter
PAOFLOW: an automated suite for ab initio electronic, transport, and topological properties of materials
Anooja Jayaraj, Sergio Alvarruiz, Mia Falatko +10
High-throughput first-principles property calculations are often constrained by costly post-processing and dense Brillouin-zone sampling, impeding the creation of large, internally…
AFLOW: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians
A. R. Supka, T. E. Lyons, L. Liyanage +10
Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW we introduce a frame…
An ab-initio converse NMR approach for pseudopotentials
D. Ceresoli, N. Marzari, G. Lopez +1
We extend the recently developed converse NMR approach [T. Thonhauser, D. Ceresoli, A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt, J. Chem. Phys. \textbf{131}, 101101 (2009)]…
Orbital magnetization and Chern number in a supercell framework: Single k-point formula
D. Ceresoli, R. Resta
The key formula for computing the orbital magnetization of a crystalline system has been recently found [D. Ceresoli, T. Thonhauser, D. Vanderbilt, R. Resta, Phys. Rev. B {\bf 74},…