A novel approach to describe chemical environments in high-dimensional neural network potentials

A central concern of molecular dynamics simulations is the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system and have generally been calculated using either predefined analytical formulas (classical) or quantum mechanical simulat...

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Veröffentlicht in:	The Journal of chemical physics 2019-04, Vol.150 (15), p.154102-154102
Hauptverfasser:	Kocer, Emir, Mason, Jeremy K., Erturk, Hakan
Format:	Artikel
Sprache:	eng
Schlagworte:	Artificial intelligence Atomic interactions Computer simulation Hyperspaces Machine learning Material properties Molecular dynamics Neural networks Organic chemistry Potential energy Quantum mechanics Simulation
Online-Zugang:	Volltext
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