AI Article Synopsis
- An efficient algorithm is introduced for solving linear response equations in Hartree-Fock, Density Functional Theory, and Multiconfigurational Self-Consistent Field methods.
- The algorithm enhances trial vector combinations by orthogonalizing them based on the response matrix, transforming the problem into a symmetric block eigenvalue issue.
- Numerical tests confirm the algorithm's robustness and stability, allowing for diagonalization of a smaller, symmetric, positive definite matrix.
Article Abstract
We present 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.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10753806 | PMC |
| http://dx.doi.org/10.1021/acs.jctc.3c00989 | DOI Listing |
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