Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential

Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential

Multi-shell fullerenes ”buckyonions” were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (GAP) Framework [Volker L. Deringer and Gábor Csányi, Phys. Rev. B 95, 094...

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Bibliographic Details
Main Authors: C. Ugwumadu, K. Nepal, R. Thapa, Y.G. Lee, Y. Al Majali, J. Trembly, D.A. Drabold
Format: Article
Language:English
Published: Elsevier 2023-03-01
Series:Carbon Trends
Subjects:
Carbon
Buckyonion
Fullerenes
Machine learning
Gaussian Approximation Potential
Online Access:http://www.sciencedirect.com/science/article/pii/S2667056922000955

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http://www.sciencedirect.com/science/article/pii/S2667056922000955

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