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Locating critical points and constructing reaction paths in noble gas clusters: A simulated annealing based study
Satyajit Guha,Pinaki Chaudhury +1 more
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This paper explores the possibility of using stochastic optimizers, namely Simulated Annealing (SA) in locating critical points in argon noble gas clusters and tries to see if a continuous transformation in geometry during the search process can lead to a realization of a kind of minimum energy path (MEP).Abstract:
In this paper we explore the possibility of using stochastic optimizers, namely Simulated Annealing (SA) in locating critical points (global minima, local minima, and first order saddle points) in argon noble gas clusters. The atomic interaction potential is the Lennard–Jones potential. We also try to see if a continuous transformation in geometry during the search process can lead to a realization of a kind of minimum energy path (MEP) for transformation from one minimum geometry to another through a transition state (first order saddle point). We try our recipe for three sizes of argon cluster, namely ( Ar ) 8 , ( Ar ) 10 and ( Ar ) 12 .read more
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Experimental and numerical study of biochar fixed bed column for the adsorption of arsenic from aqueous solutions
Maria Rosaria Boni,Simone Marzeddu,Fabio Tatti,Massimo Raboni,Giuseppe Mancini,Antonella Luciano,Paolo Viotti +6 more
TL;DR: In this article, two laboratory tests were carried out to verify the suitability of an Italian commercial biochar as an adsorbing material and the results are aligned with others derived from the literature, but they also indicate that the use of a large amount of biochar does not improve the efficiency of the removal.
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.
Journal ArticleDOI
A generalized recipe to construct elementary or multi-step reaction paths via a stochastic formulation: Application to the conformational change in noble gas clusters
TL;DR: In this paper, the authors demonstrate a general strategy to map out reaction paths irrespective of the number of kinetic steps required to bring about the change, whether the transformation takes place in a single step or in multiple steps with the appearance of intermediates.
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Structural and Infra Red Spectroscopic Aspects of Ion-Water Clusters: A Study Based on a Combined Stochastic and Quantum Chemical Approach
TL;DR: In this article, the authors explore a strategy based on using a stochastic technique, namely Simulated Annealing (SA), in conjunction with quantum chemical calculations to arrive at good candidate structures for ion-water clusters.
References
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Journal ArticleDOI
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.
Journal ArticleDOI
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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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.
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Low-lying isomers of the B9(-) boron cluster: the planar molecular wheel versus three-dimensional structures.
Li-Li Pan,Jun Li,Lai-Sheng Wang +2 more
TL;DR: The B(9)(-) cluster proves to be a challenge for most DFT methods and the calculated relative energies strongly depend on the exchange-correlation functionals, providing an excellent example for evaluating the accuracies of various D FT methods.
Journal ArticleDOI
Reduced gradient methods and their relation to reaction paths
TL;DR: In this paper, the authors discuss different definitions of the reaction path, their merits as well as their drawbacks: IRC (steepest descent from saddle), reduced gradient following (RGF), gradient extremals, and some others.
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