4.2 Article

Neural network interatomic potential for laser-excited materials

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Machine learned interatomic potentials using random features

Gurjot Dhaliwal et al.

Summary: We propose an efficient method to model interatomic interactions by approximating energy and forces using linear combinations of random features. The method shows good agreement with density functional theory calculations for energy and force predictions, and achieves a 96% reduction in training time compared to standard kernel models. The random features-based interatomic potentials also produce accurate results for molecular dynamics calculations and phonon frequencies, and address scalability issues encountered in this class of machine learning problems.

NPJ COMPUTATIONAL MATERIALS (2022)

Article Multidisciplinary Sciences

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

Simon Batzner et al.

Summary: This paper introduces an E(3)-equivariant deep learning method for accelerating molecular dynamics simulations. The method shows state-of-the-art accuracy and remarkable sample efficiency in faithfully describing the dynamics of complex systems. The Neural Equivariant Interatomic Potentials (NequIP) approach employs E(3)-equivariant convolutions to interact with geometric tensors, resulting in a more information-rich and faithful representation of atomic environments. NequIP outperforms existing models with significantly fewer training data, challenging the commonly held belief about the necessity of massive training sets for deep neural networks.

NATURE COMMUNICATIONS (2022)

Article Physics, Multidisciplinary

Ab Initio Simulation of Amorphous Graphite

R. Thapa et al.

Summary: An amorphous graphite material with layering transition and unique structural disorder has been predicted, which may have implications for other layered materials.

PHYSICAL REVIEW LETTERS (2022)

Article Multidisciplinary Sciences

A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer

Tsz Wai Ko et al.

Summary: Machine learning potentials have limitations in accounting for long-range charge transfer, which can be overcome with the introduction of a fourth-generation high-dimensional neural network potential that includes non-local charge population information. This method provides forces, charges, and energies in excellent agreement with DFT data, significantly extending the applicability of modern machine learning potentials.

NATURE COMMUNICATIONS (2021)

Review Chemistry, Multidisciplinary

Four Generations of High-Dimensional Neural Network Potentials

Joerg Behler

Summary: Machine learning potentials have become an important tool in atomistic simulations over the past 25 years. The development of high-dimensional neural network potentials (HDNNPs) has allowed for the simulation of large systems with thousands of atoms, with continuous advancements leading to the emergence of fourth-generation HDNNPs. Despite some limitations, the future outlook for HDNNPs is promising with potential for further developments.

CHEMICAL REVIEWS (2021)

Article Chemistry, Multidisciplinary

Ten Open Questions about Laser-Induced Periodic Surface Structures

Joern Bonse et al.

Summary: Laser-induced periodic surface structures (LIPSS) provide a simple and robust method for nanostructuring of solids, with various applications. However, challenges exist in controlling processing and long-term stability, requiring further research and development for industrial adoption.

NANOMATERIALS (2021)

Article Chemistry, Physical

High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions

Marco Eckhoff et al.

Summary: A new type of descriptor taking into account the atomic spin degrees of freedom has been proposed for constructing accurate potential energy surfaces of multicomponent systems, describing multiple collinear magnetic states. This method demonstrates excellent performance in predicting magnetically distorted structures in manganese oxide MnO.

NPJ COMPUTATIONAL MATERIALS (2021)

Article Physics, Multidisciplinary

Self-Learning Method for Construction of Analytical Interatomic Potentials to Describe Laser-Excited Materials

Bernd Bauerhenne et al.

PHYSICAL REVIEW LETTERS (2020)

Article Chemistry, Multidisciplinary

Machine Learning Interatomic Potentials as Emerging Tools for Materials Science

Volker L. Deringer et al.

ADVANCED MATERIALS (2019)

Article Chemistry, Physical

Extending the accuracy of the SNAP interatomic potential form

Mitchell A. Wood et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Review Nanoscience & Nanotechnology

Probing dynamics in quantum materials with femtosecond X-rays

Michele Buzzi et al.

NATURE REVIEWS MATERIALS (2018)

Review Neurosciences

Molecular Dynamics Simulation for All

Scott A. Hollingsworth et al.

NEURON (2018)

Article Physics, Multidisciplinary

Melting Si: Beyond Density Functional Theory

Florian Dorner et al.

PHYSICAL REVIEW LETTERS (2018)

Article Materials Science, Multidisciplinary

Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics

Robert Darkins et al.

PHYSICAL REVIEW B (2018)

Article Materials Science, Multidisciplinary

Active learning of linearly parametrized interatomic potentials

Evgeny V. Podryabinkin et al.

COMPUTATIONAL MATERIALS SCIENCE (2017)

Article Materials Science, Multidisciplinary

Multi-fidelity machine learning models for accurate bandgap predictions of solids

G. Pilania et al.

COMPUTATIONAL MATERIALS SCIENCE (2017)

Article Materials Science, Multidisciplinary

Coherent and incoherent structural dynamics in laser-excited antimony

Lutz Waldecker et al.

PHYSICAL REVIEW B (2017)

Article Mathematics, Interdisciplinary Applications

MOMENT TENSOR POTENTIALS: A CLASS OF SYSTEMATICALLY IMPROVABLE INTERATOMIC POTENTIALS

Alexander V. Shapeev

MULTISCALE MODELING & SIMULATION (2016)

Article Chemistry, Physical

High-Dimensional Neural Network Potentials for Organic Reactions and an Improved Training Algorithm

Michael Gastegger et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Computer Science, Interdisciplinary Applications

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

A. P. Thompson et al.

JOURNAL OF COMPUTATIONAL PHYSICS (2015)

Article Physics, Multidisciplinary

Density functional theory: Its origins, rise to prominence, and future

R. O. Jones

REVIEWS OF MODERN PHYSICS (2015)

Review Optics

Ultrafast laser processing of materials: a review

Katherine C. Phillips et al.

ADVANCES IN OPTICS AND PHOTONICS (2015)

Article Materials Science, Multidisciplinary

Femtosecond-laser-induced bond breaking and structural modifications in silicon, TiO2, and defective graphene: an ab initio molecular dynamics study

Eeuwe S. Zijlstra et al.

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2014)

Article Materials Science, Multidisciplinary

Microscopic mechanisms of laser spallation and ablation of metal targets from large-scale molecular dynamics simulations

Chengping Wu et al.

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2014)

Article Materials Science, Multidisciplinary

Silicon before the bonds break

Tobias Zier et al.

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2014)

Article Physics, Condensed Matter

Next generation interatomic potentials for condensed systems

Christopher Michael Handley et al.

EUROPEAN PHYSICAL JOURNAL B (2014)

Article Optics

Ultrafast structural phenomena: theory of phonon frequency changes and simulations with code for highly excited valence electron systems

Naira S. Grigoryan et al.

JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS (2014)

Review Optics

Ultrafast lasers-reliable tools for advanced materials processing

Koji Sugioka et al.

LIGHT-SCIENCE & APPLICATIONS (2014)

Article Chemistry, Multidisciplinary

Fractional Diffusion in Silicon

Eeuwe S. Zijlstra et al.

ADVANCED MATERIALS (2013)

Review Materials Science, Multidisciplinary

Considerations for choosing and using force fields and interatomic potentials in materials science and engineering

Chandler A. Becker et al.

CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE (2013)

Review Optics

Recent advances in fibre lasers for nonlinear microscopy

C. Xu et al.

NATURE PHOTONICS (2013)

Review Engineering, Electrical & Electronic

Physics of ultra-short laser interaction with matter: From phonon excitation to ultimate transformations

E. G. Gamaly et al.

PROGRESS IN QUANTUM ELECTRONICS (2013)

Article Materials Science, Multidisciplinary

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

Nongnuch Artrith et al.

PHYSICAL REVIEW B (2012)

Proceedings Paper Optics

The Role of Asymmetric Excitation in Self-organized Nanostructure Formation upon Femtosecond Laser Ablation

Juergen Reif et al.

INTERNATIONAL SYMPOSIUM ON HIGH POWER LASER ABLATION 2012 (2012)

Review Biology

Molecular dynamics simulations and drug discovery

Jacob D. Durrant et al.

BMC BIOLOGY (2011)

Article Physics, Applied

Thermodynamics and kinetics of silicon under conditions of strong electronic excitation

Lalit Shokeen et al.

JOURNAL OF APPLIED PHYSICS (2011)

Article Chemistry, Physical

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

Joerg Behler

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Materials Science, Multidisciplinary

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

Nongnuch Artrith et al.

PHYSICAL REVIEW B (2011)

Article Physics, Multidisciplinary

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

Albert P. Bartok et al.

PHYSICAL REVIEW LETTERS (2010)

Review Biochemical Research Methods

Surgical applications of femtosecond lasers

Samuel H. Chung et al.

JOURNAL OF BIOPHOTONICS (2009)

Article Materials Science, Multidisciplinary

Optimized Gaussian basis sets for Goedecker-Teter-Hutter pseudopotentials

Eeuwe S. Zijlstra et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2009)

Article Multidisciplinary Sciences

Electronic acceleration of atomic motions and disordering in bismuth

German Sciaini et al.

NATURE (2009)

Article Physics, Multidisciplinary

Directly Observing Squeezed Phonon States with Femtosecond X-Ray Diffraction

S. L. Johnson et al.

PHYSICAL REVIEW LETTERS (2009)

Article Materials Science, Multidisciplinary

The mechanism of nanobump formation in femtosecond pulse laser nanostructuring of thin metal films

Dmitriy S. Ivanov et al.

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2008)

Article Physics, Multidisciplinary

Generalized neural-network representation of high-dimensional potential-energy surfaces

Joerg Behler et al.

PHYSICAL REVIEW LETTERS (2007)

Article Chemistry, Physical

Self-organized pattern formation upon femtosecond laser ablation by circularly polarized light

Olga Varlamova et al.

APPLIED SURFACE SCIENCE (2006)

Review Chemistry, Physical

A nested molecule-independent neural network approach for high-quality potential fits

S Manzhos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Physics, Multidisciplinary

Effect of intense laser irradiation on the lattice stability of semiconductors and metals

V Recoules et al.

PHYSICAL REVIEW LETTERS (2006)

Article Multidisciplinary Sciences

The birth of a quasiparticle in silicon observed in time-frequency space

M Hase et al.

NATURE (2003)

Article Materials Science, Multidisciplinary

Exchange-correlation energy and the phase diagram of Si -: art. no. 205212

D Alfè et al.

PHYSICAL REVIEW B (2003)

Article Materials Science, Multidisciplinary

Combined atomistic-continuum modeling of short-pulse laser melting and disintegration of metal films

DS Ivanov et al.

PHYSICAL REVIEW B (2003)

Article Thermodynamics

Measurement of high temperature heat content of silicon by drop calorimetry

K Yamaguchi et al.

JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY (2002)

Article Physics, Multidisciplinary

Femtosecond structural dynamics in VO2 during an ultrafast solid-solid phase transition -: art. no. 237401

A Cavalleri et al.

PHYSICAL REVIEW LETTERS (2001)