A genetic algorithm for first principles global structure optimization of supported nano structures

2014 ◽  
Vol 141 (4) ◽  
pp. 044711 ◽  
Author(s):  
Lasse B. Vilhelmsen ◽  
Bjørk Hammer
Keyword(s):  
Genetic Algorithm ◽  
First Principles ◽  
Structure Optimization ◽  
Global Structure ◽  
Nano Structures

scholarly journals Autonomous Cascade Structure Feedback Controller Design With Genetic Algorithm-based Structure Optimization

2020 ◽  
Vol 53 (2) ◽  
pp. 8419-8425
Author(s):  
Yoshihiro Maeda ◽  
Shu Kunitate ◽  
Eitaro Kuroda ◽  
Makoto Iwasaki
Keyword(s):  
Genetic Algorithm ◽  
Controller Design ◽  
Structure Optimization ◽  
Feedback Controller ◽  
Cascade Structure

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2380-2385 ◽  
Author(s):  
BAOLIN WANG ◽  
DALING SHI ◽  
XIAOSHUANG CHEN ◽  
GUANGHOU WANG ◽  
JIJUN ZHAO
Keyword(s):  
Genetic Algorithm ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Ground State ◽  
First Principles ◽  
Cluster Size ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Ground State Structures ◽  
Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

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