phonon calculation
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2016 ◽  
Vol 57 (7) ◽  
pp. 1050-1054 ◽  
Author(s):  
Naoki Sato ◽  
Yoshiki Takagiwa ◽  
Akihide Kuwabara ◽  
Noriyuki Uchida ◽  
Kaoru Kimura


2012 ◽  
Vol 2012 (0) ◽  
pp. 35-36
Author(s):  
Yusuke Masao ◽  
Jain Ankit ◽  
Larkin Jason ◽  
McGaughey Alan J. H.
Keyword(s):  


2010 ◽  
Vol 43 (6) ◽  
pp. 1553-1559 ◽  
Author(s):  
J. Brandon Keith ◽  
Jacob R. Fennick ◽  
Daniel R. Nelson ◽  
Chad E. Junkermeier ◽  
Jiao Y. Y. Lin ◽  
...  

AtomSim, a collection of interfaces for computational crystallography simulations, has been developed. It uses forcefield-based dynamics through physics engines such as the General Utility Lattice Program, and can be integrated into larger computational frameworks such as the Virtual Neutron Facility for processing its dynamics into scattering functions, dynamical functionsetc. It is also available as a Google App Engine-hosted web-deployed interface. Examples of a quartz molecular dynamics run and a hafnium dioxide phonon calculation are presented.



2009 ◽  
Vol 40 (9) ◽  
pp. 1150-1157 ◽  
Author(s):  
J. Santos Coelho ◽  
W. Paraguassu ◽  
M. Maczka ◽  
A. G. Souza Filho ◽  
P.T.C. Freire ◽  
...  


2005 ◽  
Vol 36 (3) ◽  
pp. 213-220 ◽  
Author(s):  
W. Paraguassu ◽  
P. T. C. Freire ◽  
V. Lemos ◽  
S. M. Lala ◽  
L. A. Montoro ◽  
...  


1999 ◽  
Vol 60 (21) ◽  
pp. 14496-14499 ◽  
Author(s):  
S. Koval ◽  
R. Burriel ◽  
M. G. Stachiotti ◽  
M. Castro ◽  
R. L. Migoni ◽  
...  


1994 ◽  
Vol 01 (01) ◽  
pp. 97-107 ◽  
Author(s):  
S.Y. TONG ◽  
Y. CHEN ◽  
K.P. BOHNEN ◽  
T. RODACH ◽  
K.M. HO

Progress in first-principles surface phonon calculation and multiple scattering phonon cross-section calculation has provided a more complete understanding of the localized vibrational modes on unreconstructed metal surfaces. A discussion of some of the new results is given focusing on how the new information resolves earlier difficulties in the interpretation of inelastic He-atom scattering (HAS) and high-resolution electron energy loss spectroscopy (EELS) data on these metal surfaces.





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