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Modeling Disordered Materials with a High Throughput ab-initio Approach
Keson Yang, Corey Oses, Stefano Curtarolo
Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated…
Accurate tight-binding Hamiltonian matrices from ab-initio calculations: Minimal basis sets
Luis A. Agapito, Sohrab Ismail-Beigi. Stefano Curtarolo, Marco Fornari +1
Projection of Bloch states obtained from quantum-mechanical calculations onto atomic orbitals is the fastest scheme to construct ab-initio tight-binding Hamiltonian matrices. Howev…
First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides
Demet Usanmaz, Pinku Nath, Jose J. Plata +5
High-throughput ab-initio calculations, cluster expansion techniques and thermodynamic modeling have been synergistically combined to characterize the binodal and the spinodal deco…
The AFLOW Standard for High-Throughput Materials Science Calculations
Camilo E. Calderon, Jose J. Plata, Cormac Toher +8
The Automatic-Flow ( AFLOW ) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of so…