Parallel empirical pseudopotential electronic structure calculations for million atom systems
DOI10.1006/JCPH.2000.6440zbMATH Open0963.65110OpenAlexW1971313434MaRDI QIDQ1979124FDOQ1979124
Authors: Yanyan Li 
Publication date: 26 November 2000
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://semanticscholar.org/paper/9456302b01e89efc82b7df4a3292602704960e88
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performancealgorithmparallel computationdensity functional theoryquantum dotsconjugate gradientselectronic structurepseudopotentialfolded spectrum methodlarge semiconductor nanostructure systemsmillion atom systems
Parallel numerical computation (65Y05) Schrödinger operator, Schrödinger equation (35J10) Estimates of eigenvalues in context of PDEs (35P15) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Atomic physics (81V45)
Cites Work
Cited In (13)
- A massively-parallel electronic-structure calculations based on real-space density functional theory
- Gaussianization of the spectra of graphs and networks. Theory and applications
- Gaussian basis implementation of the charge patching method
- Surface passivation optimization using DIRECT
- The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot
- Massively-parallel electron dynamics calculations in real-time and real-space: toward applications to nanostructures of more than ten-nanometers in size
- Exploring the “Middle Earth” of network spectra via a Gaussian matrix function
- State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems
- A genetic algorithm based inverse band structure method for semiconductor alloys
- Parallelization of the FLAPW method
- A projection based multiscale optimization method for eigenvalue problems
- A flexible framework for multidimensional DFTs
- The many facets of the Estrada indices of graphs and networks
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