LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
Roadmap on multiscale materials modeling
Modeling and simulation is transforming modern materials science, becoming an important
tool for the discovery of new materials and material phenomena, for gaining insight into the …
tool for the discovery of new materials and material phenomena, for gaining insight into the …
Ab initio Boltzmann approach to coupled magnon-phonon thermal transport in ferromagnetic crystals
We propose an ab initio Boltzmann transport approach taking into account magnon-phonon
scattering (MPS) and three-phonon scattering simultaneously to accurately evaluate the …
scattering (MPS) and three-phonon scattering simultaneously to accurately evaluate the …
Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches
Magnetic ionic liquids (MILs) stand out as a remarkable subclass of ionic liquids (ILs),
combining the desirable features of traditional ILs with the unique ability to respond to …
combining the desirable features of traditional ILs with the unique ability to respond to …
Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer
R Drautz - Physical Review B, 2020 - APS
The atomic cluster expansion [R. Drautz, Phys. Rev. B 99, 014104 (2019) 2469-9950
10.1103/PhysRevB. 99.014104] is extended in two ways, the modeling of vectorial and …
10.1103/PhysRevB. 99.014104] is extended in two ways, the modeling of vectorial and …
Electric and antiferromagnetic chiral textures at multiferroic domain walls
Chirality, a foundational concept throughout science, may arise at ferromagnetic domain
walls and in related objects such as skyrmions. However, chiral textures should also exist in …
walls and in related objects such as skyrmions. However, chiral textures should also exist in …
Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys
We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML)
framework leveraging Gaussian processes (GP) to fuse atomistic computational model …
framework leveraging Gaussian processes (GP) to fuse atomistic computational model …
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models
The development of classical interatomic potential for iron is a quite demanding task with a
long history background. A new interatomic potential for simulation of iron was created with …
long history background. A new interatomic potential for simulation of iron was created with …
Non-collinear magnetic atomic cluster expansion for iron
Abstract The Atomic Cluster Expansion (ACE) provides a formally complete basis for the
local atomic environment. ACE is not limited to representing energies as a function of atomic …
local atomic environment. ACE is not limited to representing energies as a function of atomic …
Base Elements for Artificial Neural Network: Structure Modeling, Production, Properties
A radical reduction in power consumption is becoming an important task in the development
of supercomputers. Artificial neural networks (ANNs) based on superconducting elements of …
of supercomputers. Artificial neural networks (ANNs) based on superconducting elements of …