A massively-parallel electronic-structure calculations based on real-space density functional theory
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Cites work
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- Reorthogonalization and Stable Algorithms for Updating the Gram-Schmidt QR Factorization
- State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems
Cited in
(25)- ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems
- RESCU: a real space electronic structure method
- Fast solution of Schrödinger's equation using linear combinations of plane waves
- The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
- Very large scale wavefunction orthogonalization in density functional theory electronic structure calculations
- scientific article; zbMATH DE number 5371722 (Why is no real title available?)
- Efficient parallel strategy for molecular plasmonics -- a numerical tool for integrating Maxwell-Schrödinger equations in three dimensions
- Spectral quadrature method for accurate \(\mathcal{O}(N)\) electronic structure calculations of metals and insulators
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- RESPACK: an \textit{ab initio} tool for derivation of effective low-energy model of material
- An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
- HARES: An efficient method for first-principles electronic structure calculations of complex systems
- Massively-parallel electron dynamics calculations in real-time and real-space: toward applications to nanostructures of more than ten-nanometers in size
- Adaptively compressed polarizability operator for accelerating large scale ab initio phonon calculations
- Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP
- Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: Design, analysis, and scalability test of parallel algorithms
- Density-based globally convergent trust-region methods for self-consistent field electronic structure calculations
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- 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
- Parallel empirical pseudopotential electronic structure calculations for million atom systems
- DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
- Krylov Subspace Method for Molecular Dynamics Simulation Based on Large-Scale Electronic Structure Theory
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