Global minima of iron clusters described by Gupta potential

The full conformational space of N-formyl-L-alanine-amide was explored by the semi-empirical method AM1 coupled to the Multi Niche Crowding (MNC) genetic algorithm implemented in a package of programs developed in our laboratory. The structural and energy analysis of the resulting conformational space E(,ψ) exhibits 5 regions or minima ɣL, ɣD, ɛL, D and αD. The technique provides better detection of local and global minima within a reasonable time.

Download Full-text

Global minima and structural properties of Au-Fe nanoalloys from a Mexican Enhanced Genetic Algorithm-based Density Functional Theory

Chemical Physics Letters ◽

10.1016/j.cplett.2021.138675 ◽

2021 ◽

pp. 138675

Author(s):

Manal Abed Mohammed ◽

Heider A. Abdulhussein ◽

Muhsen Abood Muhsen Al-ibadi ◽

Rajesh Kumar Raju ◽

Roy L. Johnston

Keyword(s):

Genetic Algorithm ◽

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Global Minima ◽

Functional Theory

Download Full-text

Finding Global Minima with a Filled Function Approach for Non-Smooth Global Optimization

Discrete Dynamics in Nature and Society ◽

10.1155/2010/843609 ◽

2010 ◽

Vol 2010 ◽

pp. 1-10 ◽

Cited By ~ 1

Author(s):

Weixiang Wang ◽

Youlin Shang ◽

Ying Zhang

Keyword(s):

Global Optimization ◽

Optimization Problem ◽

Numerical Test ◽

Function Approach ◽

Global Optimization Problem ◽

Computational Results ◽

Filled Function ◽

Global Minima ◽

Smooth Case ◽

Definition Of

A filled function approach is proposed for solving a non-smooth unconstrained global optimization problem. First, the definition of filled function in Zhang (2009) for smooth global optimization is extended to non-smooth case and a new one is put forwarded. Then, a novel filled function is proposed for non-smooth the global optimization and a corresponding non-smooth algorithm based on the filled function is designed. At last, a numerical test is made. The computational results demonstrate that the proposed approach is effcient and reliable.

Download Full-text

Dissociation of dinitrogen on iron clusters: A detailed study of the Fe16 + N2 case.

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05427e ◽

2020 ◽

Author(s):

Bole Chen ◽

Gennady L. Gutsev ◽

Weiguo Sun ◽

Xiao-Yu Kuang ◽

Cheng Lu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Basis Set ◽

Generalized Gradient ◽

Functional Theory ◽

Iron Clusters ◽

Generalized Gradient Approximation

The coalescence of two Fe8N as well as the structure of the Fe16N2 cluster were studied using density functional theory with the generalized gradient approximation and a basis set of...

Download Full-text