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Study of coulomb explosion and dissociation channels in dicationic argon clusters: a study based on stochastic optimization
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In this paper, the authors explore the use of stochastic optimization technique, namely simulated annealing, in elucidating the correct cut-off limit for suppression of Coulomb explosion in dicationic argon gas clusters.Abstract:
In this article, we explore the use of stochastic optimization technique, namely simulated annealing, in elucidating the correct cut-off limit for suppression of Coulomb explosion in dicationic argon gas clusters. We also do a detail study of cluster sizes where the clusters are not stable as one single entity, and try to find out the dissociation channels for these, namely fission or non-fission type. We compare our results with available literature results, both theoretical and experimental.read more
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Interplay of thermochemistry and Structural Chemistry, the journal (volume 22, 2011, issues 4–6) and the discipline
TL;DR: In the current review of the journal Structural Chemistry, the content of the issues 4-6 for the calendar year 2011 is related to thermochemistry as mentioned in this paper, and a brief thermochemical commentary is added.
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Selective bond breaking mediated by state specific vibrational excitation in model HOD molecule through optimized femtosecond IR pulse: A simulated annealing based approach
Bhavesh K. Shandilya,Shrabani Sen,Tapas Sahoo,Srijeeta Talukder,Pinaki Chaudhury,Satrajit Adhikari +5 more
TL;DR: The selective control of O-H/O-D bond dissociation in reduced dimensionality model of HOD molecule has been explored through IR+UV femtosecond pulses and selectivity of the bond breaking by UV pulse (if required, optimized) together with optimized IR one is encouraging compared to the normal pulses.
Journal ArticleDOI
A comparative study on full diagonalization of Hessian matrix and Gradient-only technique to trace out reaction path in doped noble gas clusters using stochastic optimization
TL;DR: In this paper, the authors proposed a Simulated Annealing based search to locate critical points in mixed noble gas clusters where Ne and Xe are individually doped in Ar-clusters.
Journal ArticleDOI
Study of structure and spectroscopy of water–hydroxide ion clusters: A combined simulated annealing and DFT-based approach
TL;DR: In this article, the authors explored the use of stochastic optimizer, namely simulated annealing (SA) followed by density function theory (DFT)-based strategy for evaluating the structure and infrared spectroscopy of (H2O) clusters where n = 1 − 6.
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An adaptive mutation simulated annealing based investigation of Coulombic explosion and identification of dissociation patterns in (CO2)n2+ clusters.
TL;DR: It is demonstrated how AMSA itself can overcome the predicaments which can arise in conventional SA and carry out the search for better results by adapting the parameters dynamically during the simulations so that the search process can come out of high energy basins and not go astray for better exploration and convergence, respectively.
References
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Book
Genetic algorithms in search, optimization, and machine learning
TL;DR: In this article, the authors present the computer techniques, mathematical tools, and research results that will enable both students and practitioners to apply genetic algorithms to problems in many fields, including computer programming and mathematics.
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Optimization by Simulated Annealing
TL;DR: There is a deep and useful connection between statistical mechanics and multivariate or combinatorial optimization (finding the minimum of a given function depending on many parameters), and a detailed analogy with annealing in solids provides a framework for optimization of very large and complex systems.
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Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car,Michele Parrinello +1 more
TL;DR: In this article, a unified scheme combining molecular dynamics and density-functional theory is presented, which makes possible the simulation of both covalently bonded and metallic systems and permits the application of density functional theory to much larger systems than previously feasible.
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Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
TL;DR: In this paper, the potential energy surface is transformed into a collection of interpenetrating staircases, and the lowest known structures are located for all Lennard-Jones clusters up to 110 atoms, including a number that have never been found before in unbiased searches.
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Optimization by Simulated Annealing: Quantitative Studies
TL;DR: Experimental studies of the simulated annealing method are presented and its computational efficiency when applied to graph partitioning and traveling salesman problems are presented.