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

Accurate force field for molybdenum by machine learning large materials data

(2017) Chi Chen et al.   PHYSICAL REVIEW MATERIALS

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO 2

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

An automated nudged elastic band method

(2016) Esben L. Kolsbjerg et al.   JOURNAL OF CHEMICAL PHYSICS

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Machine learning scheme for fast extraction of chemically interpretable interatomic potentials

(2016) Pavel E. Dolgirev et al.   AIP Advances

Gaussian approximation potentials: A brief tutorial introduction

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

Thermoelastic properties ofα-iron from first-principles

(2015) Daniele Dragoni et al.   PHYSICAL REVIEW B

Convergence of an analytic bond-order potential for collinear magnetism in Fe

(2014) Michael E Ford et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Magnetic structure map for face-centered tetragonal iron: Appearance of a collinear spin structure

(2014) D. Reith et al.   PHYSICAL REVIEW B

Sparse representation for a potential energy surface

(2014) Atsuto Seko et al.   PHYSICAL REVIEW B

Ab initiomodeling of the two-dimensional energy landscape of screw dislocations in bcc transition metals

(2014) L. Dezerald et al.   PHYSICAL REVIEW B

Accuracy and transferability of Gaussian approximation potential models for tungsten

(2014) Wojciech J. Szlachta et al.   PHYSICAL REVIEW B

Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment

(2014) F. Körmann et al.   PHYSICAL REVIEW LETTERS

Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W

(2013) Lisa Ventelon et al.   ACTA MATERIALIA

Density Functional Theory Models for Radiation Damage

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

Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

(2013) K. Lejaeghere et al.   CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES

Study of multivacancies in alpha Fe

(2013) Dmytro Kandaskalov et al.   JOURNAL OF NUCLEAR MATERIALS

Interplay between hydrogen and vacancies inα-Fe

(2013) Erin Hayward et al.   PHYSICAL REVIEW B

On representing chemical environments

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

First-principles study on the mobility of screw dislocations in bcc iron

(2012) M. Itakura et al.   ACTA MATERIALIA

Thermal and electrical conductivity of iron at Earth’s core conditions

(2012) Monica Pozzo et al.   NATURE

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron

(2012) F. Körmann et al.   PHYSICAL REVIEW B

Optimization of the magnetic potential for α-Fe

(2011) S Chiesa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Valence-dependent analytic bond-order potential for magnetic transition metals

(2011) Ralf Drautz et al.   PHYSICAL REVIEW B

Magnetic Bond-Order Potential for Iron

(2011) M. Mrovec et al.   PHYSICAL REVIEW LETTERS

Comparison of empirical interatomic potentials for iron applied to radiation damage studies

(2010) L. Malerba et al.   JOURNAL OF NUCLEAR MATERIALS

Kinetics versus thermodynamics in materials modeling: The case of the di-vacancy in iron

(2010) F. Djurabekova et al.   PHILOSOPHICAL MAGAZINE

Harmonic and anharmonic properties of Fe and Ni: Thermal expansion, exchange-correlation errors, and magnetism

(2010) Alison J. Hatt et al.   PHYSICAL REVIEW B

Magnetic cluster expansion model for bcc-fcc transitions in Fe and Fe-Cr alloys

(2010) M. Yu. Lavrentiev et al.   PHYSICAL REVIEW B

Rescaled Monte Carlo approach for magnetic systems:Ab initiothermodynamics of bcc iron

(2010) F. Körmann 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

CUR matrix decompositions for improved data analysis

(2009) Michael W. Mahoney et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Metallic-covalent interatomic potential for carbon in iron

(2008) Derek J. Hepburn et al.   PHYSICAL REVIEW B

Free energy of bcc iron: Integratedab initioderivation of vibrational, electronic, and magnetic contributions

(2008) F. Körmann et al.   PHYSICAL REVIEW B

Self-Trapped Interstitial-Type Defects in Iron

(2008) D. A. Terentyev et al.   PHYSICAL REVIEW LETTERS