Concept对称正交化
Löwdin Orthogonalization
Löwdin orthogonalization is a mathematical method used in quantum chemistry to transform non-orthogonal basis functions into an orthogonal basis. It is implemented through a transformation using the inverse square root of the overlap matrix.
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Nov 2
Gaussian splatting DFT uses the Löwdin orthogonalization technique to project the optimization step back onto the feasible manifold to satisfy the orbital orthonormality constraint.
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