Machine-learning-based interatomic potential for phonon transport in perfect crystalline Si and crystalline Si with vacancies

Realistic Atomistic Structure of Amorphous Silicon from Machine-Learning-Driven Molecular Dynamics

(2018) Volker L. Deringer et al.   Journal of Physical Chemistry Letters

Data-Driven Learning of Total and Local Energies in Elemental Boron

(2018) Volker L. Deringer et al.   PHYSICAL REVIEW LETTERS

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

(2018) Daniele Dragoni et al.   PHYSICAL REVIEW MATERIALS

Machine Learning a General-Purpose Interatomic Potential for Silicon

(2018) Albert P. Bartók et al.   Physical Review X

Phonon localization in heat conduction

(2018) M. N. Luckyanova et al.   Science Advances

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

(2017) Brian Kolb et al.   Scientific Reports

Amp : A modular approach to machine learning in atomistic simulations

(2016) Alireza Khorshidi et al.   COMPUTER PHYSICS COMMUNICATIONS

A method for distinguishing between propagons, diffusions, and locons

(2016) Hamid Reza Seyf et al.   JOURNAL OF APPLIED PHYSICS

Anderson Localization of Thermal Phonons Leads to a Thermal Conductivity Maximum

(2016) Jonathan Mendoza et al.   NANO LETTERS

Phonons, Localization, and Thermal Conductivity of Diamond Nanothreads and Amorphous Graphene

(2016) Taishan Zhu et al.   NANO LETTERS

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe

(2015) Davide Campi et al.   JOURNAL OF APPLIED PHYSICS

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermal conductivity accumulation in amorphous silica and amorphous silicon

(2014) Jason M. Larkin et al.   PHYSICAL REVIEW B

Effect of nitrogen and vacancy defects on the thermal conductivity of diamond: Anab initioGreen's function approach

(2014) N. A. Katcho et al.   PHYSICAL REVIEW B

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Neural network interatomic potential for the phase change material GeTe

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

Effects of vacancy defects on thermal conductivity in crystalline silicon: A nonequilibrium molecular dynamics study

(2011) Yongjin Lee et al.   PHYSICAL REVIEW B

Heat transport in silicon from first-principles calculations

(2011) Keivan Esfarjani et al.   PHYSICAL REVIEW B

Cluster scattering effects on phonon conduction in graphene

(2010) Natalio Mingo et al.   PHYSICAL REVIEW B

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS