Insights into the primary radiation damage of silicon by a machine learning interatomic potential

Revealing the intrinsic nature of the mid-gap defects in amorphous Ge2Sb2Te5

(2019) Konstantinos Konstantinou et al.   Nature Communications

Towards an atomistic understanding of disordered carbon electrode materials

(2018) Volker L. Deringer et al.   CHEMICAL COMMUNICATIONS

Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm

(2018) Nongnuch Artrith et al.   JOURNAL OF CHEMICAL PHYSICS

Gaussian approximation potential modeling of lithium intercalation in carbon nanostructures

(2018) So Fujikake et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon

(2018) Miguel A. Caro et al.   PHYSICAL REVIEW LETTERS

Directional Sensitivity in Light-Mass Dark Matter Searches with Single-Electron-Resolution Ionization Detectors

(2018) Fedja Kadribasic et al.   PHYSICAL REVIEW LETTERS

Improving atomic displacement and replacement calculations with physically realistic damage models

(2018) Kai Nordlund et al.   Nature Communications

Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory

(2018) Volker L. Deringer et al.   CHEMISTRY OF MATERIALS

Reactivity of Amorphous Carbon Surfaces: Rationalizing the Role of Structural Motifs in Functionalization Using Machine Learning

(2018) Miguel A. Caro et al.   CHEMISTRY OF MATERIALS

Primary radiation damage: A review of current understanding and models

(2018) Kai Nordlund et al.   JOURNAL OF NUCLEAR MATERIALS

Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics

(2018) Luigi Bonati et al.   PHYSICAL REVIEW LETTERS

Machine Learning a General-Purpose Interatomic Potential for Silicon

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

Comparison of repulsive interatomic potentials calculated with an all-electron DFT approach with experimental data

(2017) A.N. Zinoviev et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Cascade fragmentation: deviation from power law in primary radiation damage

(2017) A. E. Sand et al.   Materials Research Letters

Elucidating the Nature of the Active Phase in Copper/Ceria Catalysts for CO Oxidation

(2016) Joseph S. Elias et al.   ACS Catalysis

Ab initiothreshold displacement energies in iron

(2016) P. Olsson et al.   Materials Research Letters

Gaussian approximation potentials: A brief tutorial introduction

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

Understanding the Composition and Activity of Electrocatalytic Nanoalloys in Aqueous Solvents: A Combination of DFT and Accurate Neural Network Potentials

(2014) Nongnuch Artrith et al.   NANO LETTERS

Density Functional Theory Models for Radiation Damage

(2013) S.L. Dudarev   Annual Review of Materials Research

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations

(2013) Gabriele C. Sosso et al.   Journal of Physical Chemistry Letters

Direct Imaging of 3D Atomic-Scale Dopant-Defect Clustering Processes in Ion-Implanted Silicon

(2013) S. Koelling et al.   NANO LETTERS

On representing chemical environments

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

Electronic and dynamical properties of the silicon trivacancy

(2012) J. Coutinho et al.   PHYSICAL REVIEW B

Neural network interatomic potential for the phase change material GeTe

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

Nucleation mechanism for the direct graphite-to-diamond phase transition

(2011) Rustam Z. Khaliullin et al.   NATURE MATERIALS

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Amorphous defect clusters of pure Si and type inversion in Si detectors

(2010) E. Holmström et al.   PHYSICAL REVIEW B

Graphite-diamond phase coexistence study employing a neural-network mapping of theab initiopotential energy surface

(2010) Rustam Z. Khaliullin 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

Defect-Enhanced Charge Transfer by Ion-Solid Interactions in SiC using Large-ScaleAb InitioMolecular Dynamics Simulations

(2009) Fei Gao et al.   PHYSICAL REVIEW LETTERS

Transfer of physically-based models from process to device simulations: Application to advanced SOI MOSFETs

(2009) E.M. Bazizi et al.   THIN SOLID FILMS

Threshold defect production in silicon determined by density functional theory molecular dynamics simulations

(2008) E. Holmström et al.   PHYSICAL REVIEW B

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

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS