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New atomic orbitals are available to download!




Our new atomic orbitals are hierarchically optimised for SG15 pseudopotential by using the 'PyTorch-Gradient' minimization methods and incorporating the gradients of reference wavefunctions. These orbitals are more accurate and suited to DFT+U calculations. For more details of the construction and testing of the orbitals, please refer to download page and Ref 1.

1. Peize Lin, Xinguo Ren and Lixin He, Strategy for constructing compact numerical atomic orbital basis sets by incorporating the gradients of reference wavefunctions, Phys. Rev. B 103, 235131 (2021).