Max Hodapp
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View article: Incorporating Coulomb interactions with fixed charges in Moment Tensor Potentials and Equivariant Tensor Network Potentials
Incorporating Coulomb interactions with fixed charges in Moment Tensor Potentials and Equivariant Tensor Network Potentials Open
In this work, we incorporate long-range electrostatic interactions in the form of the Coulomb model with fixed charges into the functional form of short-range machine-learning interatomic potentials (MLIPs), particularly in the Moment Tens…
View article: Moment Tensor Potential and Equivariant Tensor Network Potential with explicit dispersion interactions
Moment Tensor Potential and Equivariant Tensor Network Potential with explicit dispersion interactions Open
In this study, we investigate the effect of incorporating explicit dispersion interactions in the functional form of machine learning interatomic potentials (MLIPs), particularly in the Moment Tensor Potential and Equivariant Tensor Networ…
View article: Actively-trained magnetic Moment Tensor Potentials for mechanical, dynamical, and thermal properties of paramagnetic CrN
Actively-trained magnetic Moment Tensor Potentials for mechanical, dynamical, and thermal properties of paramagnetic CrN Open
We present a protocol for automated fitting of magnetic Moment Tensor Potential explicitly including magnetic moments in its functional form. For the fitting of this potential we use energies, forces, stresses, and magnetic forces (negativ…
View article: Exact average many-body interatomic interaction model for random alloys
Exact average many-body interatomic interaction model for random alloys Open
Understanding the physical origin of mechanisms in random alloys that lead to the formation of microstructures requires an understanding of their average behavior and, equally important, the role of local fluctuations around the average. M…
View article: Equivariant tensor network potentials
Equivariant tensor network potentials Open
Machine-learning interatomic potentials (MLIPs) have made a significant contribution to the recent progress in the fields of computational materials and chemistry due to the MLIPs’ ability of accurately approximating energy landscapes of q…
View article: Exact average many-body interatomic interaction model for random alloys
Exact average many-body interatomic interaction model for random alloys Open
Understanding the physical origin of deformation mechanisms in random alloys requires an understanding of their average behavior and, equally important, the role of local fluctuations around the average. Material properties of random alloy…
View article: Ab initio framework for deciphering trade-off relationships in multi-component alloys
Ab initio framework for deciphering trade-off relationships in multi-component alloys Open
While first-principles methods have been successfully applied to characterize individual properties of multi-principal element alloys (MPEA), their use to search for optimal trade-offs between competing properties is hampered by high compu…
View article: Efficient descriptors and active learning for grain boundary segregation
Efficient descriptors and active learning for grain boundary segregation Open
Segregation of solutes to grain boundaries (GBs) is an important process having a large impact on mechanical properties of metallic alloys. In this work, we show how accurate density functional theory (DFT) calculations can be combined wit…
View article: Automated atomistic simulations of dissociated dislocations with ab initio accuracy
Automated atomistic simulations of dissociated dislocations with ab initio accuracy Open
In (M Hodapp and A Shapeev 2020 Mach. Learn.: Sci. Technol. 1 045005), we have proposed an algorithm that fully automatically trains machine-learning interatomic potentials (MLIPs) during large-scale simulations, and successfully applied i…
View article: Equivariant Tensor Network Potentials
Equivariant Tensor Network Potentials Open
Machine-learning interatomic potentials (MLIPs) have made a significant contribution to the recent progress in the fields of computational materials and chemistry due to the MLIPs' ability of accurately approximating energy landscapes of q…
View article: Efficient lattice Green's function method for bounded domain problems
Efficient lattice Green's function method for bounded domain problems Open
The lattice Green's function method (LGFM) is the discrete counterpart of the continuum boundary element method and is a natural approach for solving intrinsically discrete solid mechanics problems that arise in atomistic‐continuum couplin…
View article: Efficient Flexible Boundary Conditions for Long Dislocations
Efficient Flexible Boundary Conditions for Long Dislocations Open
We present a novel efficient implementation of the flexible boundary condition (FBC) method, initially proposed by Sinclair et al., for large single-periodic problems. Efficiency is primarily achieved by constructing a hierarchical matrix …
View article: Machine-learning potentials enable predictive $\textit{and}$ tractable high-throughput screening of random alloys
Machine-learning potentials enable predictive $\textit{and}$ tractable high-throughput screening of random alloys Open
We present an automated procedure for computing stacking fault energies in random alloys from large-scale simulations using moment tensor potentials (MTPs) with the accuracy of density functional theory (DFT). To that end, we develop an al…
View article: Analysis of a Sinclair-Type Domain Decomposition Solver for Atomistic/Continuum Coupling
Analysis of a Sinclair-Type Domain Decomposition Solver for Atomistic/Continuum Coupling Open
The "flexible boundary condition" method, introduced by Sinclair and coworkers in the 1970s, remains among the most popular methods for simulating isolated two-dimensional crystalline defects, embedded in an effectively infinite atomistic …
View article: Analysis of a Sinclair-type domain decomposition solver for\n atomistic/continuum coupling
Analysis of a Sinclair-type domain decomposition solver for\n atomistic/continuum coupling Open
The "flexible boundary condition" method, introduced by Sinclair and\ncoworkers in the 1970s, remains among the most popular methods for simulating\nisolated two-dimensional crystalline defects, embedded in an effectively\ninfinite atomist…
View article: Coupled Atomistics and Discrete Dislocations in 3d (CADD-3d)
Coupled Atomistics and Discrete Dislocations in 3d (CADD-3d) Open
Capturing plasticity at realistic dislocation densities with high configurational complexity requires a continuum-leveldiscrete dislocation dynamics (DDD) description. However, many features controlling dislocation motion areinherently ato…
View article: On flexible Green function methods for atomistic/continuum coupling
On flexible Green function methods for atomistic/continuum coupling Open
Atomistic/continuum (A/C) coupling schemes have been developed during the past twenty years to overcome the vast computational cost of fully atomistic models, but have not yet reached full maturity to address many problems of practical int…