EXIDOS achieves chemical accuracy for multiple excited states in small molecules by variational optimization of low-energy subspaces using non-orthogonal Slater determinants without explicit orthogonality or symmetry constraints.
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physics.chem-ph 2years
2026 2verdicts
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A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
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Variational low-energy subspaces for chemically accurate excited states
EXIDOS achieves chemical accuracy for multiple excited states in small molecules by variational optimization of low-energy subspaces using non-orthogonal Slater determinants without explicit orthogonality or symmetry constraints.
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Approximating Hartree-Fock theory via an efficiently local reformulation
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.