Free energy basin-hopping

K.h. Sutherland-cash; D.j. Wales; D. Chakrabarti

doi:10.1016/j.cplett.2015.02.015

Free energy basin-hopping

K.h. Sutherland-cash, D.j. Wales, D. Chakrabarti

Metallurgy and Materials

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Abstract

A global optimisation scheme is presented using basin-hopping with the acceptance criterion based on approximate free energy for the corresponding local minima of the potential energy. The method is illustrated for atomic and colloidal clusters and peptides to examine how the predicted global free energy minimum changes with temperature. Using estimates for the local free energies based on harmonic vibrational densities of states provides a computationally effective framework for predicting trends in structure at finite temperature. The resulting scheme represents a powerful tool for exploration of energy landscapes throughout molecular science.

Original language	English
Pages (from-to)	1-4
Number of pages	4
Journal	Chemical Physics Letters
Volume	625
Early online date	17 Feb 2015
DOIs	https://doi.org/10.1016/j.cplett.2015.02.015
Publication status	Published - 1 Apr 2015

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10.1016/j.cplett.2015.02.015

SutherlandCash_Wales_Chakrabarti_Free_energy_basin_hopping_Chemical_Physics_Letters_2015Final published version, 623 KBLicence: Creative Commons: Attribution (CC BY)

http://linkinghub.elsevier.com/retrieve/pii/S0009261415000974

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abstract = "A global optimisation scheme is presented using basin-hopping with the acceptance criterion based on approximate free energy for the corresponding local minima of the potential energy. The method is illustrated for atomic and colloidal clusters and peptides to examine how the predicted global free energy minimum changes with temperature. Using estimates for the local free energies based on harmonic vibrational densities of states provides a computationally effective framework for predicting trends in structure at finite temperature. The resulting scheme represents a powerful tool for exploration of energy landscapes throughout molecular science.",

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AU - Chakrabarti, D.

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N2 - A global optimisation scheme is presented using basin-hopping with the acceptance criterion based on approximate free energy for the corresponding local minima of the potential energy. The method is illustrated for atomic and colloidal clusters and peptides to examine how the predicted global free energy minimum changes with temperature. Using estimates for the local free energies based on harmonic vibrational densities of states provides a computationally effective framework for predicting trends in structure at finite temperature. The resulting scheme represents a powerful tool for exploration of energy landscapes throughout molecular science.

AB - A global optimisation scheme is presented using basin-hopping with the acceptance criterion based on approximate free energy for the corresponding local minima of the potential energy. The method is illustrated for atomic and colloidal clusters and peptides to examine how the predicted global free energy minimum changes with temperature. Using estimates for the local free energies based on harmonic vibrational densities of states provides a computationally effective framework for predicting trends in structure at finite temperature. The resulting scheme represents a powerful tool for exploration of energy landscapes throughout molecular science.

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DO - 10.1016/j.cplett.2015.02.015

M3 - Article

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VL - 625

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Free energy basin-hopping

Abstract

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