메뉴 건너뛰기




Volumn 105, Issue 13, 2001, Pages 2942-2955

The semiclassical initial value representation: A potentially practical way for adding quantum effects to classical molecular dynamics simulations

Author keywords

[No Author keywords available]

Indexed keywords

DECOHERENCE;

EID: 0035810449     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003712k     Document Type: Article
Times cited : (788)

References (133)
  • 1
    • 85037292821 scopus 로고    scopus 로고
    • note
    • It is possible nowadays to treat equilibrium phenomena. fully quantum mechanically, however, by Monte Carlo evolution of the Feyman path integral representation for the Boltzmann operator, exp(-βĤ).
  • 11
    • 0000491647 scopus 로고    scopus 로고
    • 2371, and many references therein.
    • Jang, S.; Voth, G. A. J. Chem. Phys. 1999, 111, 2357, 2371, and many references therein.
    • (1999) J. Chem. Phys. , vol.111 , pp. 2357
    • Jang, S.1    Voth, G.A.2
  • 29
    • 36449004965 scopus 로고
    • (a) Kay, K. G.; J. Chem. Phys. 1994, 100, 4377-4392.
    • (1994) J. Chem. Phys. , vol.100 , pp. 4377-4392
    • Kay, K.G.1
  • 30
    • 36449009820 scopus 로고
    • (b) Kay, K. G. J. Chem. Phys 1994, 100, 4432-4445.
    • (1994) Chem. Phys , vol.100 , pp. 4432-4445
    • Kay, K.G.J.1
  • 34
    • 0000463214 scopus 로고
    • (f) Kay, K. G. J. Chem. Phys. 1994, 101, 2250-2260.
    • (1994) Chem. Phys. , vol.101 , pp. 2250-2260
    • Kay, K.G.J.1
  • 45
    • 0011695862 scopus 로고    scopus 로고
    • The Semiclassical Initial Value Representation for Including Quantum Effects in Molecular Dynamics Simulations
    • B. J. Beme, G. Ciccotti, D. F. Coker, Eds.; World Scientific: Singapore
    • (h) Miller, W. H. The Semiclassical Initial Value Representation for Including Quantum Effects in Molecular Dynamics Simulations. In Classical and Quantum Dynamics in Condensed Phase Simulations; B. J. Beme, G. Ciccotti, D. F. Coker, Eds.; World Scientific: Singapore, 1998; pp 617-627.
    • (1998) Classical and Quantum Dynamics in Condensed Phase Simulations , pp. 617-627
    • Miller, W.H.1
  • 82
    • 85037318197 scopus 로고    scopus 로고
    • Also see the discussion in refs 9a and 10a.
    • Also see the discussion in refs 9a and 10a.
  • 85
    • 36849104849 scopus 로고
    • 1〈, which is obtained by the performing the time integral by the SPA, is not exact (even for the harmonic oscillator). The IVR model thus effectively assumes that the SC approximation is best in Cartesian coordinate/momentum space and the time representation.
    • (1972) Chem. Phys. , vol.56 , pp. 5668
    • Miller, W.H.1    George, T.F.J.2
  • 89
    • 33846112882 scopus 로고
    • (a) Glauber, R. J. Phys. Rev. 1963, 130, 2529; 131, 2766.
    • (1963) Phys. Rev. , vol.130 , pp. 2529
    • Glauber, R.J.1
  • 92
    • 85037326618 scopus 로고    scopus 로고
    • There is also a version of this for the adiabatic representation, for which we refer the reader to ref 22.
    • There is also a version of this for the adiabatic representation, for which we refer the reader to ref 22.
  • 98
    • 85037314778 scopus 로고    scopus 로고
    • note
    • M & M also discussed a semiclassical version of the model in ref 22, though not the IVR version of SC theory. They showed that for twostate curve-crossing problems, the SC version of their model was a considerable improvement over the quasiclassical version.
  • 99
    • 85037292701 scopus 로고    scopus 로고
    • note
    • In the original applications of this model in ref 22, classical trajectories (in the full space of nuclear and electronic degrees of freedom) were actually integrated in these Cartesian variables; i.e., initial quasiclassical conditions were specified in the electronic action-angle variables, transformed to the Cartesian initial conditions and integrated, and then transformed back to action-angle variables at the end of the trajectory.
  • 112
  • 131
    • 0001763506 scopus 로고
    • For a more general discussion of quenching of interference, see: Miller, W. H. J. Chem. Phys. 1971, 54, 5386.
    • (1971) J. Chem. Phys. , vol.54 , pp. 5386
    • Miller, W.H.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.