Normal modes and frequencies from covariances in molecular dynamics or monte carlo simulations

Journal of Chemical Physics

Volumn 120, Issue 1, 2004, Pages 1-4

  Strachan, Alejandro ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC FLUCTUATIONS; QUASIHARMONIC APPROXIMATION;

ACCELERATION; APPROXIMATION THEORY; COMPUTER SIMULATION; CRYSTALLINE MATERIALS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC DENSITY OF STATES; FREQUENCIES; GROUND STATE; KINETIC ENERGY; MATRIX ALGEBRA; MONTE CARLO METHODS; VECTORS; VELOCITY MEASUREMENT; VIBRATIONS (MECHANICAL);

MOLECULAR DYNAMICS;

EID: 0942277699     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1635364     Document Type: Article

References (10)

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7. See EPAPS Document No. E-JCPSA6-120-034401 for the contributions to the DOS of each of the three modes for temperatures from 300 to 2000 K. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
8. T. Furukawa, Phase Transitions 18, 143 (1989).
9. N. Karasawa and W. A. Goddard III, Macromolecules 25, 7268 (1992).
10. The covariance methods, as presented in this paper, cannot be applied to liquid systems with molecules that rotate and translate since time-averaged NMs are not well defined; to study intra-molecular modes in a liquid one could use atomic velocities projected into a time-dependent molecular reference frame.