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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:
IEEE, 2026.
Proceedings of the X Scientific School "Dynamics of Complex Networks and their Applications"
(DCNA'2026) contain papers of reports of scientists and specialists in the field of intelligent technologies,
engineering education, research and design of complex networks.
DCNA'2026 was held from 10 to 12 September 2026 in Moscow, Russia, as a part of the International
Forum on Artificial Intelligence and ...
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We consider the interaction of two solitary waves in the modified Benjamin–Bona–Mahony
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modified Korteweg–de Vries (mKdV) equation. A regular perturbation method is used to
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Vorontsova T., М.: Академия, 2025.
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Mishuris G., Meylan M. H., Pelinovsky E., Journal of Fluid Mechanics 2026 Vol. 1045 Article A4
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Kupavskii A., Noskov F., Forum of Mathematics, Sigma 2026 Vol. 14 Article 124
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