linear response equations revisitedCongratulations to our PhD students Ivan Giannì, Tommaso Nottoli, and our Postdoctoral researcher Dr. Federica Pes for their publication entitled "Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm" in the Journal of Chemical Theory and Computation. The Letter presents an algorithm to solve the linear response equations for Hartree-Fock, Density Functional Theory, and the Multiconfigurational Self-Consistent Field method that is both simple and efficient.

The algorithm makes use of the well-established symmetric and antisymmetric combinations of trial vectors but further orthogonalizes them with respect to the scalar product induced by the response matrix. This leads to a standard, symmetric block eigenvalue problem in the expansion subspace that can be solved by diagonalizing a symmetric, positive definite matrix half the size of the expansion space. Numerical tests showed that the algorithm is robust and stable.

The work is available at the following link:

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Dipartimento di Chimica e Chimica Industriale
Department of Chemistry and Industrial Chemistry
Via G. Moruzzi, 13 - Pisa, Italy
Corso di Dottorato in Scienze Chimiche e dei Materiali
Doctoral School in Chemistry and Material Science
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