Very large scale wavefunction orthogonalization in density functional theory electronic structure calculations
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Cites work
Cited in
(11)- Nonorthogonal weights of modern VB wavefunctions. Implementation and applications within CASVB
- DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
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- Large scale density functional calculations
- Efficient multi-scale computation of products of orbitals in electronic structure calculations
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- An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
- Efficient update of determinants for many-electron wave function overlaps
- Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers
- A parallel algorithm for computing partial spectral factorizations of matrix pencils via Chebyshev approximation
- Very large electronic structure calculations using an out-of-core filter-diagonalization method
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