Efficient first-principles calculations of the electronic structure of periodic systems
DOI10.1016/J.CPC.2007.04.003zbMATH Open1196.82126OpenAlexW2146363351WikidataQ126276658 ScholiaQ126276658MaRDI QIDQ710174FDOQ710174
Manish Jain, Yunkai Zhou, M. M. G. Alemany, James R. Chelikowsky, Murilo L. Tiago, Y. 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
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Cites Work
Cited In (11)
- HARES: An efficient method for first-principles electronic structure calculations of complex systems
- Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals
- First-principles LCPAO approach for insulators under finite electric fields with forces
- Title not available (Why is that?)
- Model Hamiltonians and first principles electronic structure calculations.
- Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: Design, analysis, and scalability test of parallel algorithms
- Parallel empirical pseudopotential electronic structure calculations for million atom systems
- Fast optical absorption spectra calculations for periodic solid state systems
- Total-energy calculations on a real space grid with localized functions and a plane-wave basis.
- Electronic structure calculations for plane-wave codes without diagonalization
- TC++: first-principles calculation code for solids using the transcorrelated method
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