Self-adaptive quadrature and numerical path integration

Journal of Chemical Physics

Volumn 113, Issue 7, 2000, Pages 2522-2529

  Sabo, Dubravko ^a   Doll, J D ^a   Freeman, David L ^b  

^a BROWN UNIVERSITY   (United States)

^b University of Rhode Island   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADAPTIVE ALGORITHMS; BOUNDARY CONDITIONS; COMPUTER SIMULATION; CONVERGENCE OF NUMERICAL METHODS; FOURIER TRANSFORMS; INTEGRAL EQUATIONS; INTEGRATION; POTENTIAL ENERGY;

EQUILIBRIUM PATH INTEGRAL SIMULATIONS; GAUSSIAN QUADRATURE METHODS; LENNARD-JONES POTENTIAL ENERGY; SELF-ADAPTIVE QUADRATURES;

QUANTUM THEORY;

EID: 0034251547     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1305743     Document Type: Article

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38. D. Kim, J. D. Doll, and D. L. Freeman, J. Chem. Phys. 108, 3871 (1998).
39. M. Kalos and P. Whitlock, Monte Carlo Methods (Wiley-Interscience, New York, 1986).
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41. D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995).
42. C. Kollman, K. Baggerly, D. Cox, and R. Picard, Ann. Appl. Probability 9, 391 (1999).
43. T. E. Booth, Trans. Am. Nucl. Soc. 50, 267 (1985).
44. T. E. Booth, Nucl. Sci. Eng. 102, 332 (1989).
45. I. Lux and L. Koblinger, Monte Carlo Methods for Neutron and Photon Transport Calculations (CRC, Boca Raton, FL, 1991).
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47. R. P. Feynman, Statistical Mechanics (Academic, New York, 1972).
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49. J. D. Doll, M. Eleftheriou, S. A. Corcelli, and D. L. Freeman, in Quantum Monte Carlo Methods in Physics and Chemistry, edited by M. P. Nightingale and C. J. Umrigar (Kluwer, Dordrecht, 1999), Vol. C 526, p. 213.
50. R. W. Hamming, Numerical Methods for Scientists and Engineers, 2nd ed. (Dover, New York, 1986).
51. J. D. Doll, R. D. Coalson, and D. L. Freeman, Phys. Rev. Lett. 55, 1 (1985).
52. R. D. Coalson, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 85, 4567 (1986).
53. R. D. Coalson, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 91, 4242 (1989).
54. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran 77, 2nd ed. (Cambridge University Press, Cambridge, 1996).
55. C. Lanczos, Applied Analysis (Dover, New York, 1988).
56. R. G. Gordon, J. Math. Phys. 9, 655 (1968).
57. R. I. Cukier and J. C. Wheeler, J. Chem. Phys. 60, 4639 (1974).
58. M. J. Gillan, Philos. Mag. A 58, 257 (1988).
59. S. Jang and G. A. Voth, J. Chem. Phys. 111, 2357 (1999).
60. S. Jang and G. A. Voth, J. Chem. Phys. 111, 2371 (1999).
61. D. M. Ceperley and E. L. Pollock, Phys. Rev. Lett. 56, 351 (1986).
62. C. Chakravarty, M. C. Gordillo, and D. M. Ceperley, J. Chem. Phys. 109, 2123 (1998).
63. J. D. Doll and D. L. Freeman, J. Chem. Phys. 111, 7685 (1999).
64. D. L. Freeman, R. D. Coalson, and J. D. Doll, J. Stat. Phys. 43, 931 (1986).
65. M. Eleftheriou, J. D. Doll, E. Curotto, and D. L. Freeman, J. Chem. Phys. 110, 6657 (1999).
66. D. Thirumalai, E. J. Bruskin, and B. J. Berne, J. Chem. Phys. 79, 5063 (1983).