Hilbert-Schmidt approximation problems arising in quantum chemistry
Hilbert-Schmidt normLöwdin orthogonalizationminimizationnormal operatororthogonalization of molecular orbitals
Vector spaces, linear dependence, rank, lineability (15A03) Best approximation, Chebyshev systems (41A50) Linear operators belonging to operator ideals (nuclear, (p)-summing, in the Schatten-von Neumann classes, etc.) (47B10) Abstract operator algebras on Hilbert spaces (47L30) Quantum equilibrium statistical mechanics (general) (82B10)
Questions related to the orthogonalization of molecular orbitals lead to the following mathematical problem. Given two bases \(f=\{f_ 1,...,f_ N\}\), \(g=\{g_ 1,...,g_ N\}\) of unit vectors in \({\mathbb{C}}^ N\), with g orthonormal, and given \(0\leq b\leq 1\), find the orthonormal basis e which minimizes \[ b\sum^{N}_{j=1}\| f_ j-e_ j\|^ 2+(1- b)\sum^{N}_{j=1}\| g_ j-e_ j\|^ 2. \] This in turn leads to the problem: given \(b_ 1,...,b_ n\) nonnegative numbers with \(\sum^{n}_{j=1}b_ j=1\) and given \(N\times N\) matrices \(A_ 1,...,A_ N\), minimize \[ E(U)=\sum^{N}_{j=1}b_ j\| U-A_ j\|^ 2_{HS}, \] where the norm is the Hilbert-Schmidt norm and U ranges over the unitary \(N\times N\) matrices. This problem is solved assuming \(C=\sum^{N}_{j=1}b_ jA_ j\) is a normal operator. J. Arazy and, independently, R. Bhatia and K. K. Mukherjea have pointed out that the assumption of normality on C can be dropped.
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