Search for the Lin0/+1/-1 (n = 5−7) Lowest-Energy Structures Using the ab Initio Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical Bonding in the Lithium Clusters

2005 ◽  
Vol 1 (4) ◽  
pp. 566-580 ◽  
Author(s):  
Anastassia N. Alexandrova ◽  
Alexander I. Boldyrev
Keyword(s):  
Genetic Algorithm ◽  
Ab Initio ◽  
Chemical Bonding ◽  
Lithium Clusters

scholarly journals Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2

2012 ◽  
Vol 190 ◽  
pp. 191-195 ◽  
Author(s):  
S.F. Matar ◽  
R. Pöttgen ◽  
A.F. Al Alam ◽  
N. Ouaini
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Chemical Bonding

scholarly journals Chemical Bonding and Electronic States in .ALPHA.-PbO: Analysis by an ab initio Band Calculation

2004 ◽  
Vol 112 (1301) ◽  
pp. 50-56 ◽  
Author(s):  
Yuji NOGUCHI ◽  
Masatake TAKAHASHI ◽  
Masaru MIYAYAMA
Keyword(s):  
Ab Initio ◽  
Chemical Bonding ◽  
Electronic States ◽  
Band Calculation

Ab initio theoretical study on geometries, chemical bonding, and infrared and electronic spectra of the M2O72- (M = chromium, molybdenum, tungsten) anions

1993 ◽  
Vol 32 (22) ◽  
pp. 4708-4713 ◽  
Author(s):  
Jordi Mestres ◽  
Miquel Duran ◽  
Pedro Martin-Zarza ◽  
Eduardo Medina de la Rosa ◽  
Pedro Gili
Keyword(s):  
Ab Initio ◽  
Chemical Bonding ◽  
Electronic Spectra ◽  
Theoretical Study

scholarly journals Pool-BCGA: a parallelised generation-free genetic algorithm for the ab initio global optimisation of nanoalloy clusters

2015 ◽  
Vol 17 (3) ◽  
pp. 2104-2112 ◽  
Author(s):  
A. Shayeghi ◽  
D. Götz ◽  
J. B. A. Davis ◽  
R. Schäfer ◽  
R. L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Ab Initio ◽  
Global Optimisation

A new parallelised generation free implementation of the Birmingham cluster genetic algorithm is presented for the efficient global optimisation of nanoalloy clusters.

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