Scientia Iranica

Scientia Iranica

Volume 20, Issue 3, June 2013, Pages 543-548
Scientia Iranica

Modeling intermolecular potential of He–F2 dimer from symmetry-adapted perturbation theory using multi-gene genetic programming

https://doi.org/10.1016/j.scient.2012.12.040Get rights and content
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Abstract

Any molecular dynamical calculation requires a precise knowledge of interaction potential as an input. In an appropriate form, such that the potential, with respect to the coordinates, can be evaluated easily and accurately at arbitrary geometries (in our study parameters for geometry are R and θ), a good potential energy expression can offer the exact intermolecular behavior of systems. There are many methods to create mathematical expressions for the potential energy. In this study for the first time, we utilized the Multi-gene Genetic Programming (MGGP) method to generate a potential energy model for the He–F2 system. The MGGP method is one of the most powerful methods used for non-linear regression problems. A dataset of size 714 created by the SAPT 2008 program is used to generate models of MGGP. The results obtained show the power of MGGP for producing an efficient nonlinear regression model, in terms of accuracy and complexity.

Keywords

Potential energy
SAPT
MGGP
Lennard-Jones potential

Cited by (0)

Mohammad Amiri was born in Kerman, Iran, in 1985. He received his B.S. degree in Pure Chemistry and M.S. degree in Physical Chemistry from Shahid Bahonar University, Kerman, Iran, in 2008 and 2011, respectively. His research interests include: computational chemistry, especially modeling and optimization, fuzzy logic and it’s applications, and new methods for optimization, such as neural networks, genetic algorithms and GPTIPS.

Mahdi Eftekhari was born in Kerman, Iran, in 1978. He received a B.S. degree in Computer Engineering in 2001 and his M.S. and Ph.D. degrees in Artificial Intelligence from Shiraz University, Iran, in 2004 and 2008, respectively. He has been faculty member of the Computer Engineering Department at Shahid Bahonar University of Kerman, Iran, since 2008. His research interests include: fuzzy systems and modeling, evolutionary algorithms, data mining, machine learning and application of intelligent methods in bioinformatics. He is author and co-author of about 30 papers in cited journals and conferences, and a member of the Iranian Society of Fuzzy Systems.

Maryam Dehestani was born in Kerman, Iran, in 1967. She received a B.S. degree in Chemistry from Shahid Bahonar University, Kerman, Iran, in 1988, and M.S. and Ph.D. degrees in Physical Chemistry from the University for Teacher Training, Iran, in 1991 and 2001, respectively. She has been a faculty member of the Chemistry Department at Shahid Bahonar University of Kerman, Iran, since 2002. His research interests include: quantum chemistry, molecular spectroscopy, computational chemistry and nanostructures calculations. He is the author and co-author of about 90 papers in cited journals and conferences.

Azita Tajaddini was born in Kerman, Iran, in 1974. She received a B.S. degree in Applied Mathematics from Vali-e-Asr University, Rafsanjan, Iran, in 1995, and M.S. and Ph.D. degrees in Applied Mathematics from Shahid Bahonar University, Kerman, Iran, in 1997 and 2008, respectively, where she is currently faculty member in the Mathematics Department. Her research interests include: inverse eigen value problem and numerical linear algebra. She is author and co-author of 6 papers in cited journals.

Peer review under responsibility of Sharif University of Technology.

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