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An efficient algorithm for the eigenvalue problem of a Hermitian quaternion matrix in quantum chemistry
Journal of Computational and Applied Mathematics. 2025. Vol. 463.
Guo Z., Jiang T., Wang G., Васильев В. И.
The introduction of quaternions in the quantum chemistry framework provides new ideas for solving some of the difficulties encountered in traditional approaches and is expected to expand the scope of quantum chemistry research. This paper investigates the eigenvalue problem of a Hermitian quaternion matrix by means of the complex representation of a quaternion matrix. This paper also gives an efficient algebraic algorithm for finding the eigenvalues and eigenvectors of a Hermitian quaternion matrix, which requires much less computational time than existing algorithms. This novel algorithm provides an algebraic method for quantum chemistry research and is expected to have potential applications in large-scale molecular structure prediction and reaction mechanism studies.
Keywords: efficient algorithmquantum chemistryeigenvalue problemHermitian quaternion matrixcomplex representation
Publication based on the results of:
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