Response to "Comment on 'A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium'" [J. Chem. Phys. 122, 057101 (2005)] -: art. no. 057102

被引:7
|
作者
Voth, GA [1 ]
Hone, TD
机构
[1] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA
[2] Univ Utah, Ctr Biophys Modeling & Simulat, Salt Lake City, UT 84112 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 05期
关键词
D O I
10.1063/1.1839868
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The issue of the proper classical limit for approximate quantum dynamical methods is discussed, especially as it applies to liquid para-hydrogen. The conclusion is that a logical dilemma arises, in which the quantum system is in one thermodynamic state but the classical system for the same volume is in a different thermodynamic state. This dilemma also points to the likelihood that a certain class of approximate quantum dynamical methods, in which the initial conditions are weighted by a quantum distribution function but the dynamics are then run with classical trajectories, will contain a systematic error in the dynamical results for such systems. © 2005 American Institute of Physics.
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