A massively-parallel electronic-structure calculations based on real-space density functional theory
DOI10.1016/J.JCP.2009.11.038zbMATH Open1186.82005OpenAlexW1970744096MaRDI QIDQ2270076FDOQ2270076
Authors: Jun-Ichi Iwata, Atsushi Oshiyama, Taisuke Boku, Kenji Shiraishi, Kazuhiro Yabana, Daisuke Takahashi, S. Okada 
Publication date: 12 March 2010
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.jcp.2009.11.038
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- scientific article; zbMATH DE number 1206091
Parallel numerical computation (65Y05) Finite difference methods for boundary value problems involving PDEs (65N06) Statistical mechanics of solids (82D20) Methods of reduced gradient type (90C52)
Cites Work
- Reorthogonalization and Stable Algorithms for Updating the Gram-Schmidt QR Factorization
- A set of level 3 basic linear algebra subprograms
- Forces in Molecules
- State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems
- Title not available (Why is that?)
- HARES: An efficient method for first-principles electronic structure calculations of complex systems
Cited In (25)
- HARES: An efficient method for first-principles electronic structure calculations of complex systems
- Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory
- Efficient first-principles calculations of the electronic structure of periodic systems
- Very large scale wavefunction orthogonalization in density functional theory electronic structure calculations
- Density-based globally convergent trust-region methods for self-consistent field electronic structure calculations
- An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
- Krylov Subspace Method for Molecular Dynamics Simulation Based on Large-Scale Electronic Structure Theory
- The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
- RESPACK: an \textit{ab initio} tool for derivation of effective low-energy model of material
- Efficient parallel strategy for molecular plasmonics -- a numerical tool for integrating Maxwell-Schrödinger equations in three dimensions
- Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP
- Title not available (Why is that?)
- Title not available (Why is that?)
- 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 solution of Schrödinger's equation using linear combinations of plane waves
- Title not available (Why is that?)
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- Massively-parallel electron dynamics calculations in real-time and real-space: toward applications to nanostructures of more than ten-nanometers in size
- Title not available (Why is that?)
- RESCU: a real space electronic structure method
- Spectral quadrature method for accurate \(\mathcal{O}(N)\) electronic structure calculations of metals and insulators
- DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
- ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems
- Adaptively compressed polarizability operator for accelerating large scale ab initio phonon calculations
Uses Software
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