.png){kind=icon}
.png){kind=icon}
Return
Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm
.png){kind=icon}
OA
AI
DOI：10.1021/acs.jctc.3c00989.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
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.
Keywords:
MINIMIZATION PRINCIPLES
EXCITATION-ENERGIES
POLARIZABILITIES
APPROXIMATION
STATE
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
5.5
Papers:
1.1W
Citations:
5.4W