Machine learning interatomic potential developed for molecular simulations on thermal properties of β-Ga2O3

2020 ◽  
Vol 153 (14) ◽  
pp. 144501 ◽  
Author(s):  
Yuan-Bin Liu ◽  
Jia-Yue Yang ◽  
Gong-Ming Xin ◽  
Lin-Hua Liu ◽  
Gábor Csányi ◽  
...  
Keyword(s):  
Machine Learning ◽  
Thermal Properties ◽  
Interatomic Potential ◽  
Molecular Simulations

scholarly journals A transferable active-learning strategy for reactive molecular force fields

2021 ◽  
Author(s):  
Tom Young ◽  
Tristan Johnston-Wood ◽  
Volker L. Deringer ◽  
Fernanda Duarte
Keyword(s):  
Machine Learning ◽  
Active Learning ◽  
Learning Strategy ◽  
Force Fields ◽  
Molecular Simulations ◽  
Quantum Mechanical ◽  
Interatomic Potentials ◽  
Molecular Force ◽  
High Level ◽  
Active Learning Strategy

Predictive molecular simulations require fast, accurate and reactive interatomic potentials. Machine learning offers a promising approach to construct such potentials by fitting energies and forces to high-level quantum-mechanical data, but...

scholarly journals First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity

2011 ◽  
Author(s):  
Keivan Esfarjani ◽  
Gang Chen ◽  
Asegun Henry
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Properties ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Density Functional ◽  
Interatomic Potential ◽  
Force Constants ◽  
Dynamics Simulations

Based on first-principles density-functional calculations, we have developed and tested a force-field for silicon, which can be used for molecular dynamics simulations and the calculation of its thermal properties. This force field uses the exact Taylor expansion of the total energy about the equilibrium positions up to 4th order. In this sense, it becomes systematically exact for small enough displacements, and can reproduce the thermodynamic properties of Si with high fidelity. Having the harmonic force constants, one can easily calculate the phonon spectrum of this system. The cubic force constants, on the other hand, will allow us to compute phonon lifetimes and scattering rates. Results on equilibrium Green-Kubo molecular dynamics simulations of thermal conductivity as well as an alternative calculation of the latter based on the relaxation-time approximation will be reported. The accuracy and ease of computation of the lattice thermal conductivity using these methods will be compared. This approach paves the way for the construction of accurate bulk interatomic potentials database, from which lattice dynamics and thermal properties can be calculated and used in larger scale simulation methods such as Monte Carlo.

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