Back to Search Start Over

Extrapolation of the total energy of polymers to the bulk limit using generalized padé approximants

Authors :
D. Bessis
Jerzy Cioslowski
Source :
International Journal of Quantum Chemistry. 34:225-229
Publication Year :
1988
Publisher :
Wiley, 1988.

Abstract

Generalized Pade approximants are used to extrapolate the total energy of polymers described by alternant Hamiltonians to the bulk limit. The method provides an upper bound to the energy. The origin of (quasi) periodic oscillations of the energy per unit cell as the function of the number of unit cells is enlightened through analysis of the moments of the Hamiltonian.

Details

ISSN :
00207608
Volume :
34
Database :
OpenAIRE
Journal :
International Journal of Quantum Chemistry
Accession number :
edsair.doi...........e9ec2bb90f90c92594b88e8c832213a5
Full Text :
https://doi.org/10.1002/qua.560340305