Document Type
Article
Date of Original Version
2010
Department
Chemistry
Abstract
The cumulant representation of the Fourier path integral method is examined to determine the asymptotic convergence characteristics of the imaginary-time density matrix with respect to the number of path variables N included. It is proved that when the cumulant expansion is truncated at order p, the asymptotic convergence rate of the density matrix behaves like N-(2p+1)The complex algebra associated with the proof is simplified by introducing a diagrammatic representation of the contributing terms along with an associated linked-cluster theorem. The cumulant terms at each order are expanded in a series such that the asymptotic convergence rate is maintained without the need to calculate the full cumulant at order p. Using this truncated expansion of each cumulant at order p, the numerical cost in developing Fourier path integral expressions having convergence order N-(2p+1)is shown to be approximately linear in the number of required potential energy evaluations making the method promising for actual numerical implementation.
Citation/Publisher Attribution
Kunikeev, S. D., Freeman, D. L., & Doll, J. D. (2010). Convergence Characteristics of the Cumulant Expansion for Fourier Path Integrals. Physical Review E, 81(6/2), 066707. doi: 10.1103/PhysRevE.81.066707
Available at http://dx.doi.org/10.1103/PhysRevE.81.066707
Terms of Use
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Publisher Statement
©2010 The American Physical Society