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Extrapolation of the total energy of polymers to the bulk limit using generalized padé approximants
- 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.
- Subjects :
- Physics
chemistry.chemical_classification
Periodic oscillations
Extrapolation
Polymer
Condensed Matter Physics
Upper and lower bounds
Atomic and Molecular Physics, and Optics
symbols.namesake
chemistry
Computational chemistry
symbols
Padé approximant
Physical and Theoretical Chemistry
Total energy
Hamiltonian (quantum mechanics)
Mathematical physics
Subjects
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