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Volumn 93, Issue , 1996, Pages 135-218

Path-integral centroid methods in quantum statistical mechanics and dynamics

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Indexed keywords


EID: 0642311214     PISSN: 00652385     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article
Times cited : (255)

References (123)
  • 3
    • 36449001935 scopus 로고
    • this is referred to as "Paper I."
    • J. Cao and G. A. Voth, J. Chem. Phys. 100, 5093 (1994); this is referred to as "Paper I."
    • (1994) J. Chem. Phys. , vol.100 , pp. 5093
    • Cao, J.1    Voth, G.A.2
  • 4
    • 36449006832 scopus 로고
    • this is referred to as "Paper II."
    • J. Cao and G. A. Voth, J. Chem. Phys. 100, 5106 (1994); this is referred to as "Paper II."
    • (1994) J. Chem. Phys. , vol.100 , pp. 5106
    • Cao, J.1    Voth, G.A.2
  • 5
    • 36449001194 scopus 로고
    • this is referred to as "Paper III."
    • J. Cao and G. A. Voth, J. Chem. Phys. 101, 6157 (1994); this is referred to as "Paper III."
    • (1994) J. Chem. Phys. , vol.101 , pp. 6157
    • Cao, J.1    Voth, G.A.2
  • 6
    • 36448999242 scopus 로고
    • this is referred to as "Paper IV."
    • J. Cao and G. A. Voth, J. Chem. Phys. 101, 6168 (1994); this is referred to as "Paper IV."
    • (1994) J. Chem. Phys. , vol.101 , pp. 6168
    • Cao, J.1    Voth, G.A.2
  • 7
    • 36449000069 scopus 로고
    • this is referred to as "Paper V."
    • J. Cao and G. A. Voth, J. Chem. Phys. 101, 6184 (1994); this is referred to as "Paper V."
    • (1994) J. Chem. Phys. , vol.101 , pp. 6184
    • Cao, J.1    Voth, G.A.2
  • 44
    • 0001629435 scopus 로고
    • For a review of path integral quantum transition state theory, see this paper
    • G. A. Voth, J. Phys. Chem. 97, 8365 (1993). For a review of path integral quantum transition state theory, see this paper.
    • (1993) J. Phys. Chem. , vol.97 , pp. 8365
    • Voth, G.A.1
  • 49
    • 0001053428 scopus 로고
    • This paper is related to the path integral quantum transition state theory work of Refs. 42-44
    • M. J. Gillan, J. Phys. C 20, 3621 (1987). This paper is related to the path integral quantum transition state theory work of Refs. 42-44.
    • (1987) J. Phys. C , vol.20 , pp. 3621
    • Gillan, M.J.1
  • 51
    • 38149144644 scopus 로고
    • H. Kleinert and H. Meyer, Phys. Lett. A 184, 319 (1994). This work is closely related to the diagrammatic formulation of the centroid density in Ref. 3. However, in the latter paper the locally optimized quadratic reference potential approximation was explicitly derived from the perspective of the diagrammatic analysis, thus enabling the introduction of the higher-order corrections without having to subtract the overcounted diagrams resulting from the quadratic optimization. Moreover, it was shown how the lines (i.e., the centroid-constrained imaginary time propagators) could be renormalized along with the vertices in a consistent fashion to improve substantially on the accuracy of the effective quadratic variational method.
    • (1994) Phys. Lett. A , vol.184 , pp. 319
    • Kleinert, H.1    Meyer, H.2
  • 64
    • 53349113677 scopus 로고    scopus 로고
    • in press
    • G. J. Martyna, J. Chem. Phys. (in press, 1996). In this paper, an effective set of molecular dynamics equations are specified that provide an alternative path-integral approach to the calculation of position and velocity time correlation functions. This approach is essentially based on the Wigner phase-space function. For general nonlinear systems, the appropriate MD mass in this approach is not the physical mass, but it must instead be a position-dependent effective mass.
    • (1996) J. Chem. Phys.
    • Martyna, G.J.1
  • 67
    • 0000767347 scopus 로고
    • J. D. Doll, J. Chem. Phys. 81, 3536 (1984). In Appendix A of this paper, it was speculated that the quantum-activated rate constant might be computed from classical dynamics on the Feynman-Hibbs effective potential energy surface.
    • (1984) J. Chem. Phys. , vol.81 , pp. 3536
    • Doll, J.D.1
  • 74
    • 84947362301 scopus 로고
    • D. K. Remler and P. A. Madden, Mol. Phys. 70, 921 (1990). This reference contains a review and discussion of the Car-Parrinello extended Lagrangian technique for first-principles molecular dynamics simulations.
    • (1990) Mol. Phys. , vol.70 , pp. 921
    • Remler, D.K.1    Madden, P.A.2
  • 92
    • 53349104319 scopus 로고
    • ACS Symposium Series 46, R. Christofferson, Ed., American Chemical Society, Washington, D.C.
    • C. H. Bennett, in Algorithms for Chemical Computation, ACS Symposium Series 46, R. Christofferson, Ed., American Chemical Society, Washington, D.C., 1977.
    • (1977) Algorithms for Chemical Computation
    • Bennett, C.H.1
  • 94
    • 0003860194 scopus 로고
    • J. Brackbill and B. Cohen, Eds., Academic Press, New York
    • B. J. Berne, in Multiple Timescales, J. Brackbill and B. Cohen, Eds., Academic Press, New York, 1985.
    • (1985) Multiple Timescales
    • Berne, B.J.1
  • 103
    • 36549097531 scopus 로고
    • P. G. Wolynes, J. Chem. Phys. 87, 6559 (1987). This author derived a connection between the imaginary-time-path-inlegral method and the golden rule limit of electron transfer dynamics. This formulation is basically equivalent to the result of centroid theory for the case of nonadiabatic electron transfer.
    • (1987) J. Chem. Phys. , vol.87 , pp. 6559
    • Wolynes, P.G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.