Finite-temperature materials modeling from the quantum nuclei to the hot electron regime

Efficient implementation of atom-density representations

(2021) Félix Musil et al.   JOURNAL OF CHEMICAL PHYSICS

Machine learning for metallurgy I. A neural-network potential for Al-Cu

(2020) Daniel Marchand et al.   Physical Review Materials

Machine learning for metallurgy II. A neural-network potential for magnesium

(2020) Markus Stricker et al.   Physical Review Materials

Fast and Accurate Uncertainty Estimation in Chemical Machine Learning

(2019) Félix Musil et al.   Journal of Chemical Theory and Computation

Ab initio thermodynamics of liquid and solid water

(2019) Bingqing Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Atom-density representations for machine learning

(2019) Michael J. Willatt et al.   JOURNAL OF CHEMICAL PHYSICS

Parallel Multistream Training of High-Dimensional Neural Network Potentials

(2019) Andreas Singraber et al.   Journal of Chemical Theory and Computation

Promoting transparency and reproducibility in enhanced molecular simulations

(2019)   NATURE METHODS

Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference

(2019) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW LETTERS

Atomic diffusion in liquid nickel: First-principles modeling

(2018) Martin Walbrühl et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Computing the Tolman length for solid-liquid interfaces

(2018) Bingqing Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

(2018) Giulio Imbalzano et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen Diffusion and Trapping in α -Iron: The Role of Quantum and Anharmonic Fluctuations

(2018) Bingqing Cheng 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

i-PI 2.0: A universal force engine for advanced molecular simulations

(2018) Venkat Kapil et al.   COMPUTER PHYSICS COMMUNICATIONS

Machine Learning a General-Purpose Interatomic Potential for Silicon

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

Transferable Machine-Learning Model of the Electron Density

(2018) Andrea Grisafi et al.   ACS Central Science

Precision and efficiency in solid-state pseudopotential calculations

(2018) Gianluca Prandini et al.   npj Computational Materials

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Neural network potential for Al-Mg-Si alloys

(2017) Ryo Kobayashi et al.   PHYSICAL REVIEW MATERIALS

High order path integrals made easy

(2016) Venkat Kapil et al.   JOURNAL OF CHEMICAL PHYSICS

Impact of magnetic fluctuations on lattice excitations in fcc nickel

(2016) Fritz Körmann et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

(2016) Mariana Rossi et al.   PHYSICAL REVIEW LETTERS

Material descriptors for predicting thermoelectric performance

(2015) Jun Yan et al.   Energy & Environmental Science

Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry

(2015) Riccardo Petraglia et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Melting curves of metals with excited electrons in the quasiharmonic approximation

(2015) D. V. Minakov et al.   PHYSICAL REVIEW B

Solid-liquid interfacial free energy out of equilibrium

(2015) Bingqing Cheng et al.   PHYSICAL REVIEW B

Improved method of calculatingab initiohigh-temperature thermodynamic properties with application to ZrC

(2015) Andrew Ian Duff et al.   PHYSICAL REVIEW B

Improving the replica-exchange molecular-dynamics method for efficient sampling in the temperature space

(2015) Changjun Chen et al.   PHYSICAL REVIEW E

Understanding Anharmonicity in fcc Materials: From its Origin toab initioStrategies beyond the Quasiharmonic Approximation

(2015) A. Glensk et al.   PHYSICAL REVIEW LETTERS

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Ab initio thermodynamics of zirconium hydrides and deuterides

(2014) P.A.T. Olsson et al.   COMPUTATIONAL MATERIALS SCIENCE

Contribution of the entropy on the thermodynamic equilibrium of vacancies in nickel

(2014) Arnaud Metsue et al.   JOURNAL OF CHEMICAL PHYSICS

Cavitation in a metallic liquid: Homogeneous nucleation and growth of nanovoids

(2014) Y. Cai et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy and transferability of Gaussian approximation potential models for tungsten

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

Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed byAb initioThermodynamics

(2014) A. Glensk et al.   Physical Review X

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

Robust and efficient configurational molecular sampling via Langevin dynamics

(2013) Benedict Leimkuhler et al.   JOURNAL OF CHEMICAL PHYSICS

Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation

(2013) Ulf R. Pedersen   JOURNAL OF CHEMICAL PHYSICS

Demonstrating the Transferability and the Descriptive Power of Sketch-Map

(2013) Michele Ceriotti et al.   Journal of Chemical Theory and Computation

Melting curve of face-centered-cubic nickel from first-principles calculations

(2013) Monica Pozzo et al.   PHYSICAL REVIEW B

On representing chemical environments

(2013) Albert P. Bartók 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

Capillary wave analysis of rough solid-liquid interfaces in nickel

(2011) R. E. Rozas et al.   EPL

Thermodynamic integration from classical to quantum mechanics

(2011) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of spin quantization in determining the thermodynamic properties of magnetic transition metals

(2011) F. Körmann 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

Colored-Noise Thermostats à la Carte

(2010) Michele Ceriotti et al.   Journal of Chemical Theory and Computation

A mixed-space approach to first-principles calculations of phonon frequencies for polar materials

(2010) Y Wang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Solid-liquid interface free energy through metadynamics simulations

(2010) Stefano Angioletti-Uberti et al.   PHYSICAL REVIEW B

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

How to quantify energy landscapes of solids

(2009) Artem R. Oganov et al.   JOURNAL OF CHEMICAL PHYSICS

Isothermal-isobaric molecular dynamics using stochastic velocity rescaling

(2009) Giovanni Bussi et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Development of an interatomic potential for the Ni-Al system

(2009) G.P. Purja Pun et al.   PHILOSOPHICAL MAGAZINE

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

(2009) B. Grabowski et al.   PHYSICAL REVIEW B

Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study

(2009) Yi Zhang et al.   PHYSICAL REVIEW B

Determination of self-diffusion coefficients by quasielastic neutron scattering measurements of levitated Ni droplets

(2008) A. Meyer et al.   PHYSICAL REVIEW B

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS