scholarly journals Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique

2000 ◽  
Vol 62 (6) ◽  
pp. 7723-7728 ◽  
Author(s):  
Rachid Malek ◽  
Normand Mousseau
2001 ◽  
Vol 677 ◽  
Author(s):  
Rachid Malek ◽  
Normand Mousseau ◽  
G. T. Barkema

ABSTRACTThe activation-relaxation technique (ART) is a method for finding saddle points in high-dimen- sional energy landscapes. ART has already been applied to a wide range of materials including amorphous semiconductors, Lennard-Jones glasses, and proteins. In spite of its successes, a number of fundamental questions remain to be answered regarding the biases associated with its sampling of the saddle points. We present here results of a detailed analysis of the biases in the simulation of amorphous silicon. We focus in particular on the biases of the method in sampling saddle points, the completeness of the sampling and the sensitivity of these quantities to variations of the different parameters.


1999 ◽  
Vol 107 (1252) ◽  
pp. 1183-1187 ◽  
Author(s):  
JunIchiro TSUBAKI ◽  
Takamasa MORI ◽  
Toshiyuki KONISHI ◽  
Akihisa TSURUTA ◽  
Hidetoshi MORI ◽  
...  

1996 ◽  
Vol 25 (1) ◽  
pp. 75-76 ◽  
Author(s):  
Toshiyuki Masui ◽  
Ken-ichi Machida ◽  
Takao Sakata ◽  
Hirotaro Mori ◽  
Gin-ya Adachi

2002 ◽  
Vol 117 (24) ◽  
pp. 11379-11387 ◽  
Author(s):  
Guanghong Wei ◽  
Normand Mousseau ◽  
Philippe Derreumaux

2008 ◽  
Vol 103 (11) ◽  
pp. 113505 ◽  
Author(s):  
Jiaqi Guo ◽  
Xinwei Wang ◽  
David B. Geohegan ◽  
Gyula Eres ◽  
Cécile Vincent

2016 ◽  
Vol 230 (5-7) ◽  
Author(s):  
Max Ramírez ◽  
Jose Rogan ◽  
Juan Alejandro Valdivia ◽  
Alejandro Varas ◽  
Miguel Kiwi

AbstractWe characterize, by means of the definition of a generalized distance, the differences and similarities between binary nanoclusters. To define analytically, and to compute numerically this distance, we have generalized an original concept that was introduced for pure clusters. Since the diversity of cluster conformations grows exponentially with their size, and becomes even larger when the cluster atoms are of more than one species, we limit our attention to small ones. Thus, to illustrate and analyze our distance definition we characterize the Lennard-Jones (LJ) minimum energy conformations of two- and three-dimensional (2D and 3D) binary clusters, for 5 ≤ 


1999 ◽  
Vol 107 (1251) ◽  
pp. 1093-1098 ◽  
Author(s):  
JunIchiro TSUBAKI ◽  
Takamasa MORI ◽  
Toshiyuki KONISHI ◽  
Akihisa TSURUTA ◽  
Hidetoshi MORI ◽  
...  

1996 ◽  
Vol 104 (3) ◽  
pp. 1067-1080 ◽  
Author(s):  
Hernan L. Martinez ◽  
R. Ravi ◽  
Susan C. Tucker

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