Transferability of neural network potentials for varying stoichiometry: Phonons and thermal conductivity of MnxGey compounds

Performance and Cost Assessment of Machine Learning Interatomic Potentials

(2020) Yunxing Zuo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Neural networks-based variationally enhanced sampling

(2019) Luigi Bonati et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computational prediction of lattice thermal conductivity: A comparison of molecular dynamics and Boltzmann transport approaches

(2019) Marcello Puligheddu et al.   Physical Review Materials

Atomistic simulations of thermal conductivity in GeTe nanowires

(2019) E Bosoni et al.   JOURNAL OF PHYSICS D-APPLIED 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

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

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Large magneto-thermopower in MnGe with topological spin texture

(2018) Y. Fujishiro et al.   Nature Communications

Epitaxial Mn5Ge3 (100) layer on Ge (100) substrates obtained by flash lamp annealing

(2018) Yufang Xie et al.   APPLIED PHYSICS LETTERS

Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics

(2018) Luigi Bonati et al.   PHYSICAL REVIEW LETTERS

Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires

(2017) S. Gabardi et al.   Journal of Physical Chemistry C

Proton-Transfer Mechanisms at the Water–ZnO Interface: The Role of Presolvation

(2017) Vanessa Quaranta et al.   Journal of Physical Chemistry Letters

Machine learning molecular dynamics for the simulation of infrared spectra

(2017) Michael Gastegger et al.   Chemical Science

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   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

Distributions of phonon lifetimes in Brillouin zones

(2015) Atsushi Togo et al.   PHYSICAL REVIEW B

Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations

(2015) Zheyong Fan et al.   PHYSICAL REVIEW B

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Magnetic, thermodynamic, and electrical transport properties of the noncentrosymmetricB20germanides MnGe and CoGe

(2014) J. F. DiTusa et al.   PHYSICAL REVIEW B

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

(2013) Tobias Morawietz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

On representing chemical environments

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

Neural network potentials for metals and oxides - First applications to copper clusters at zinc oxide

(2012) Nongnuch Artrith et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Thermal transport in phase-change materials from atomistic simulations

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

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Interface-driven phase separation in multifunctional materials: The case of the ferromagnetic semiconductor GeMn

(2012) Emmanuel Arras et al.   PHYSICAL REVIEW B

Neutron diffraction study of the chiral magnet MnGe

(2012) O. L. Makarova et al.   PHYSICAL REVIEW B

Neural network interatomic potential for the phase change material GeTe

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

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Control of magnetic properties of epitaxial Mn5Ge3Cxfilms induced by carbon doping

(2011) A. Spiesser et al.   PHYSICAL REVIEW B

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

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Phase diagram, structure, and magnetic properties of the Ge-Mn system: A first-principles study

(2011) Emmanuel Arras et al.   PHYSICAL REVIEW B

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study

(2011) Jivtesh Garg et al.   PHYSICAL REVIEW LETTERS

First principles prediction of the metastability of the Ge2Mn phase and its synthesis pathways

(2010) E. Arras et al.   APPLIED PHYSICS LETTERS

Strain and correlation of self-organizedGe1−xMnxnanocolumns embedded in Ge (001)

(2010) S. Tardif et al.   PHYSICAL REVIEW B

Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge

(2010) A. Ward 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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations

(2009) J. E. Turney 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

Epitaxial growth of Mn5Ge3/Ge(111) heterostructures for spin injection

(2008) S. Olive-Mendez et al.   THIN SOLID FILMS