Critical size of transitional copper clusters for ground state structure determination: empirical andab initiostudy

2012 ◽  
Vol 38 (3) ◽  
pp. 241-247 ◽  
Author(s):  
Young Ho Park ◽  
Iyad A. Hijazi
Keyword(s):  
Structure Determination ◽  
Ground State ◽  
Critical Size ◽  
Ground State Structure ◽  
State Structure ◽  
Copper Clusters

Determination of Transitional Size of Metal Clusters

2013 ◽  
Author(s):  
Y. H. Park ◽  
I. Hijazi
Keyword(s):  
Monte Carlo ◽  
Size Effect ◽  
Ground State ◽  
Global Minimum ◽  
Metal Clusters ◽  
Critical Size ◽  
Empirical Method ◽  
Ground State Structure ◽  
State Structure ◽  
Eam Potential

We investigated the transitional size of metal clusters where the electronic effect and the size effect on the ground state structure become weaker. Identification of a transitional size cluster provides the means to efficiently determine the ground state structure of large clusters using density functional theory. Beyond the critical size of clusters, geometrical effects become important and the putative global minimum obtained from an empirical method can be used to determine the true ground state structure where the size effect on structures is less significant. We identified the lowest-energy structure using a first principles method in combination with the global search algorithm. We then used the similarity function to quantify structural difference and similarity between the global minimum obtained from an empirical method and the true ground state structure. Two structures become similar beyond a certain critical size. To investigate low-lying structures of metal clusters, we used a Monte Carlo simulated annealing method which employs the Aggregate-Volume-Bias Monte Carlo (AVBMC) algorithm. Incorporated in the Monte Carlo method is an Embedded Atom Method (EAM) potential developed by the authors.

Ground-state structure determination and mechanical properties of palladium seminitride

2013 ◽  
Vol 22 (11) ◽  
pp. 116104 ◽  
Author(s):  
Gang-Tai Zhang ◽  
Ting-Ting Bai ◽  
Ya-Ru Zhao ◽  
Cheng Lu
Keyword(s):  
Mechanical Properties ◽  
Structure Determination ◽  
Ground State ◽  
Ground State Structure ◽  
State Structure

Electronic Absorption and Ground State Structure of Carotenoid Molecules

2013 ◽  
Vol 117 (38) ◽  
pp. 11015-11021 ◽  
Author(s):  
Maria M. Mendes-Pinto ◽  
Elodie Sansiaume ◽  
Hideki Hashimoto ◽  
Andrew A. Pascal ◽  
Andrew Gall ◽  
...  
Keyword(s):  
Electronic Absorption ◽  
Ground State ◽  
Ground State Structure ◽  
State Structure

scholarly journals FIELD DECOMPOSITION AND THE GROUND STATE STRUCTURE OF SU(2) YANG–MILLS THEORY

2002 ◽  
Vol 17 (25) ◽  
pp. 3681-3688 ◽  
Author(s):  
LISA FREYHULT
Keyword(s):  
Effective Potential ◽  
Ground State ◽  
Scalar Fields ◽  
Background Field ◽  
Field Method ◽  
Gauge Fields ◽  
Ground State Structure ◽  
State Structure ◽  
Yang Mills ◽  
Background Field Method

We compute the effective potential of SU(2) Yang–Mills theory using the background field method and the Faddeev–Niemi decomposition of the gauge fields. In particular, we find that the potential will depend on the values of two scalar fields in the decomposition and that its structure will give rise to a symmetry breaking.

Theoretical Study on the Ground State Structure of Uranofullerene U@C82

2012 ◽  
Vol 116 (47) ◽  
pp. 11651-11655 ◽  
Author(s):  
Xin Liu ◽  
Lin Li ◽  
Bo Liu ◽  
Dongqi Wang ◽  
Yuliang Zhao ◽  
...  
Keyword(s):  
Ground State ◽  
Theoretical Study ◽  
Ground State Structure ◽  
State Structure
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