Laplace-transformed denominators in perturbation theory: Linear-scaling second-order treatment of weakly interacting nanostructures
- Department of Theoretical Chemistry, Eoetvoes University, P.O. Box 32, H-1518 Budapest 112 (Hungary)
Energy denominators occurring in perturbation theory can be factorized if one writes them as exponentials using Laplace transformation. This idea is especially useful if weak interaction between large many-electron systems is to be described at many points in the configuration space. The expensive part of the calculation has to be performed only once, while the interaction at various geometrical arrangements is calculated by a simple site-site formula facilitating a linear scaling, O(n) technique. The interaction between the layers of a 300 A long double-wall chiral nanotube is computed to illustrate the formalism. The results indicate a slight preference of heterochiral (6,4) at (11,9) double-wall nanotube as compared to the homochiral one.
- OSTI ID:
- 20640478
- Journal Information:
- Physical Review. A, Vol. 68, Issue 6; Other Information: DOI: 10.1103/PhysRevA.68.062503; (c) 2003 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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