Skip to main content

Numerical Investigation of the Cumulant Expansion for Fourier Path Integrals

  • Conference paper
Book cover Applied Parallel and Scientific Computing (PARA 2010)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 7134))

Included in the following conference series:

  • 1794 Accesses

Abstract

Recent developments associated with the cumulant expansion of the Fourier path integral Monte Carlo method are illustrated numerically using a simple one-dimensional model of a quantum fluid. By calculating the Helmholtz free energy of the model we demonstrate that 1) recently derived approximate asymptotic expressions for the cumulants requiring only one-dimensional quadrature are both accurate and viable, 2) expressions through third-cumulant order are significantly more rapidly convergent than either the primitive Fourier method or the partial average method, and 3) the derived cumulant convergence orders can be verified numerically.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 39.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 54.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Berne, B.J., Thirumalai, D.: On the simulation of quantum systems: Path integral methods. Ann. Rev. Phys. Chem. 37, 401 (1986)

    Article  Google Scholar 

  2. Bogojević, A., Balaž, A., Belić, A.: Asymptotic properties of path integral ideals. Phys. Rev. E 72(3), 036128 (2005), http://link.aps.org/doi/10.1103/PhysRevE.72.036128

    Article  MATH  Google Scholar 

  3. Bogojević, A., Balaž, A., Belić, A.: Systematically accelerated convergence of path integrals. Phys. Rev. Lett. 94(18), 180403 (2005), http://link.aps.org/doi/10.1103/PhysRevLett.94.180403

    Article  MATH  Google Scholar 

  4. Ceperley, D.M.: Path integrals in the theory of condensed helium. Rev. Mod. Phys. 67, 279 (1995)

    Article  Google Scholar 

  5. Chandler, D., Wolynes, P.G.: Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids. J. Chem. Phys. 74, 4078 (1981)

    Article  Google Scholar 

  6. Chin, S.A.: Quantum statistical calculations and symplectic corrector algorithms. Phys. Rev. E 69(4), 046118 (2004), http://link.aps.org/doi/10.1103/PhysRevE.69.046118

    Article  Google Scholar 

  7. Chin, S.A., Chen, C.R.: Gradient symplectic algorithms for solving the Schrödinger equation with time-dependent potentials. J. Chem. Phys. 117(4), 1409 (2002), http://link.aip.org/link/JCPSA6/v117/i4/p1409/s1&Agg=doi

    Article  Google Scholar 

  8. Coalson, R.D., Freeman, D.L., Doll, J.D.: Partial averaging approach to Fourier coefficient path integration. J. Chem. Phys. 85, 4567 (1986)

    Article  Google Scholar 

  9. Coalson, R.D., Freeman, D.L., Doll, J.D.: Cumulant methods and short time propagators. J. Chem. Phys. 91(7), 4242 (1989)

    Article  MathSciNet  Google Scholar 

  10. Doll, J.D., Freeman, D.L., Beck, T.L.: Equilibrium and dynamical Fourier path integral methods. Adv. Chem. Phys. 78, 61 (1990)

    Google Scholar 

  11. Doll, J., Coalson, R.D., Freeman, D.L.: Fourier path-integral Monte Carlo methods: Partial averaging. Phys. Rev. Lett. 55, 1 (1985)

    Article  Google Scholar 

  12. Eleftheriou, M., Doll, J., Curotto, E., Freeman, D.L.: Asymptotic convergence rates of Fourier path integral methods. J. Chem. Phys. 110, 6657 (1999)

    Article  Google Scholar 

  13. Feynman, R., Hibbs, A.: Quantum mechanics and path integrals. McGraw-Hill, New York (1965)

    MATH  Google Scholar 

  14. Freeman, D., Coalson, R., Doll, J.: Fourier path integral methods: A model study of simple fluids. J. Stat. Phys. 43, 931 (1986)

    Article  Google Scholar 

  15. Jang, S., Jang, S., Voth, G.A.: Applications of higher order composite factorization schemes in imaginary time path integral simulations. J. Chem. Phys. 115(17), 7832 (2001), http://link.aip.org/link/JCPSA6/v115/i17/p7832/s1&Agg=doi

    Article  Google Scholar 

  16. Kleinert, H.: Path integrals in quantum mechanics, statistics and polymer physics. World Scientific, Singapore (1995)

    Book  MATH  Google Scholar 

  17. Kunikeev, S., Freeman, D.L., Doll, J.D.: Convergence characteristics of the cumulant expansion for Fourier path integrals. Phys. Rev. E 81, 066707 (2010)

    Article  Google Scholar 

  18. Kunikeev, S., Freeman, D.L., Doll, J.: A numerical study of the asymptotic convergence characteristics of partial averaged and reweighted Fourier path integral methods. Int. J. Quant. Chem. 109, 2916 (2009)

    Article  Google Scholar 

  19. Makri, N., Miller, W.H.: Exponential power series expansion for the quantum time evolution operator. J. Chem. Phys. 90(2), 904 (1989), http://link.aip.org/link/JCPSA6/v90/i2/p904/s1&Agg=doi

    Article  Google Scholar 

  20. Miller, W.H.: Path integral representation of the reaction rate constant in quantum mechanical transition state theory. J. Chem. Phys. 63(3), 1166 (1975), http://link.aip.org/link/JCPSA6/v63/i3/p1166/s1&Agg=doi

    Article  Google Scholar 

  21. Predescu, C., Doll, J., Freeman, D.L.: Asymptotic convergence of the partial averaging technique. arXiv:cond-mat/0301525 (2003)

    Google Scholar 

  22. Predescu, C., Sabo, D., Doll, J.D.: Numerical implementation of some reweighted path integral methods. J. Chem. Phys. 119, 4641 (2003)

    Article  Google Scholar 

  23. Sakkos, K., Casulleras, J., Boronat, J.: High order chin actions in path integral monte carlo. J. Chem. Phys. 130(20), 204109 (2009), http://link.aip.org/link/JCPSA6/v130/i20/p204109/s1&Agg=doi

    Article  Google Scholar 

  24. Schweizer, K.S., Stratt, R.M., Chandler, D., Wolynes, P.G.: Convenient and accurate discretized path integral methods for equilibrium quantum mechanical calculations. J. Chem. Phys. 75, 1347 (1981)

    Article  Google Scholar 

  25. Suzuki, M.: General theory of fractal path integrals with applications to many-body theories and statistical physics. J. Math. Phys. 32, 400 (1991)

    Article  MathSciNet  MATH  Google Scholar 

  26. Thirumalai, D., Bruskin, E.J., Berne, B.J.: An iterative scheme for the evaluation of discretized path integrals. J. Chem. Phys. 79, 5063 (1983)

    Article  Google Scholar 

  27. Trotter, H.F.: On the product of semi-groups of operators. Proc. Am. Math Soc. 10, 545 (1959)

    Article  MathSciNet  MATH  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Editor information

Kristján Jónasson

Rights and permissions

Reprints and permissions

Copyright information

© 2012 Springer-Verlag Berlin Heidelberg

About this paper

Cite this paper

Plattner, N., Kunikeev, S., Freeman, D.L., Doll, J.D. (2012). Numerical Investigation of the Cumulant Expansion for Fourier Path Integrals. In: Jónasson, K. (eds) Applied Parallel and Scientific Computing. PARA 2010. Lecture Notes in Computer Science, vol 7134. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-28145-7_2

Download citation

  • DOI: https://doi.org/10.1007/978-3-642-28145-7_2

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-28144-0

  • Online ISBN: 978-3-642-28145-7

  • eBook Packages: Computer ScienceComputer Science (R0)

Publish with us

Policies and ethics