Ab initio molecular simulations with numeric atom-centered orbitals
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Publication:711800
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Cited in
(59)- Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
- Ab initio quantum chemistry on PC-based parallel supercomputers
- Towards reduced basis approaches in ab initio electronic structure computations
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- Self-consistent Coulomb interactions for machine learning interatomic potentials
- A Wigner matrix based convolution algorithm for matrix elements in the LCAO method
- A novel splitting strategy to accelerate solving generalized eigenvalue problem from Kohn-Sham density functional theory
- Strictly localized orbitals from spatial partitioning with the discontinuous Galerkin method
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