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Path-integral Monte Carlo study of asymmetric quantum quadrupolar rotors with fourth-order propagators

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Journal of the Korean Physical Society : Volume 61, Issue 3, August 2012

Journal of the Korean Physical Society : Volume 61, Issue 2, July 2012

Journal of the Korean Physical Society : Volume 61, Issue 1, July 2012

Journal of the Korean Physical Society : Volume 60

Path-integral Monte Carlo study of asymmetric quantum quadrupolar rotors with fourth-order propagators

Content Provider	Springer Nature Link
Author	Shin, Hyeondeok Park, Sungjin Kwon, Yongkyung
Copyright Year	2012
Abstract	The recently-proposed fourth-order propagator based on the multi-product expansion has been applied to path-integral Monte Carlo calculations for asymmetric quantum quadruploar rotors fixed at face-centered cubic lattice sites. The rotors are observed to undergo an orientational orderdisorder phase transition at a low temperature when the electric quadrupole-quadrupole interaction is strong enough. At intermediate interaction strength, a further decrease of temperature after the first transition to the ordered phase results in a reentrant transition back to the disordered phase. The theoretical phase diagram of these asymmetric rotors determined by using fourth-order path-integral Monte Carlo calculations is found to be in good quantitative agreement with the experimental one for solid hydrogen deuteride. This leads us to conclude that the fourth-order propagator can be effectively implemented for an accurate path-integral Monte Carlo calculation of a quantum many-body system with rotational degrees of freedom.
Starting Page	513
Ending Page	517
Page Count	5
File Format	PDF
ISSN	03744884
Journal	Journal of the Korean Physical Society
Volume Number	61
Issue Number	4
e-ISSN	19768524
Language	English
Publisher	The Korean Physical Society
Publisher Date	2012-08-29
Publisher Place	Seoul
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Asymmetric rotor Solid hydrogen Theoretical, Mathematical and Computational Physics Path-integral Monte Carlo Electric quadrupole Orientational ordering Physics Particle and Nuclear Physics Fourth-order propagator
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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