Efficient first-principles calculations of the electronic structure of periodic systems

DOI10.1016/j.cpc.2007.04.003zbMath1196.82126OpenAlexW2146363351WikidataQ126276658 ScholiaQ126276658MaRDI QIDQ710174

Manish Jain, Yunkai Zhou, M. M. G. Alemany, James R. Chelikowsky, Murilo L. Tiago, Yousef Saad

Publication date: 18 October 2010

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2007.04.003

zbMATH Keywords

density-functional theoryelectronic structureiterative diagonalizationpseudopotentialsreal-space method

Mathematics Subject Classification ID

Statistical mechanics of metals (82D35)

Uses Software

• SPARSKIT

Cites Work

• A high-performance, portable implementation of the MPI message passing interface standard
• Forces in Molecules
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