Application of the virial theorem for improving eigenvalue calculations of multiparticle systems
Document Type
Article
Publication Date
1-1-2017
Publication Title
Journal of Computational and Applied Mathematics
Volume
313
First page number:
469
Last page number:
485
Abstract
The virial theorem is a fundamental property for multiparticle systems in quantum mechanics, and offers an elegant relationship between kinetic and potential energies of quantum states. In this paper, we study applications of the virial theorem for improving eigenvalue calculations of multiparticle systems. We propose the virial steepest descent scheme and the two-point linear extrapolation, to improve the accuracy of such eigenvalue calculations through post-processing eigenvalue data obtained from standard methods. Mathematical analysis of both methods is presented. Examples are included to illustrate the efficiency of both methods. � 2016 Elsevier B.V.
Language
english
Repository Citation
Chen, G.,
Ding, Z.,
Huang, T.,
Yu, L.,
Ramakrishna, V.,
Ward, J.
(2017).
Application of the virial theorem for improving eigenvalue calculations of multiparticle systems.
Journal of Computational and Applied Mathematics, 313
469-485.
http://dx.doi.org/10.1016/j.cam.2016.10.007