Quantum diffusion in liquid para-hydrogen: An application of the Feynman-Kleinert linearized path integral approximation

Journal of Physical Chemistry B

Volumn 108, Issue 51, 2004, Pages 19799-19808

  Poulsen, Jens Aage ^a   Nyman, Gunnar ^a   Rossky, Peter J ^b  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

^b The University of Texas at Austin   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CETROID MOLECULAR DYNAMICS (CMD); GREEN-KUBO FORMULA; VELOCITY CORRELATION FUNCTIONS; WIGNER TRANSFORMS;

APPROXIMATION THEORY; DIFFUSION; ERROR ANALYSIS; KINETIC ENERGY; MATHEMATICAL TRANSFORMATIONS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; QUENCHING;

QUANTUM THEORY;

EID: 11444260685     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040425y     Document Type: Article

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58. We note that a Boltzmann Wigner transform based on effective frequency theory has previously been considered in ref 10. We thank Ruggero Vaia for bringing this to our attention. However, this paper does not use the quasi-density operator formalism.
59. l is the Feynman-Kleinert trial action.
60. This also holds true if the exact quasi-density operator (first line of eq 25) is used.