Related papers: Interatomic potentials from first-principles calcu…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
In the last few years, much efforts have gone into developing universal machine-learning potentials able to describe interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials including alloys,…
We present an investigation into data selection methods for the efficient sampling of configuration space as applied to the development of inter-atomic potentials for scale bridging in molecular dynamics (MD) simulations. This investigation…
We introduce a new class of machine learning interatomic potentials - fast General Two- and Three-body Potential (GTTP), which is as fast as conventional empirical potentials and require computational time that remains constant with…
This work demonstrates that fine-tuning transforms foundational machine-learned interatomic potentials (MLIPs) to achieve consistent, near-ab initio accuracy across diverse architectures. Benchmarking five leading MLIP frameworks (MACE,…
Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…
Machine learning (ML) approaches enable large-scale atomistic simulations with near-quantum-mechanical accuracy. With the growing availability of these methods there arises a need for careful validation, particularly for physically agnostic…
Accurate structural relaxation is critical for advanced materials design. Traditional approaches built on physics-derived first-principles calculations are computationally expensive, motivating the creation of machine-learning interatomic…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
Long-range forces up to next-to-leading order are computed in the framework of the Einstein-Maxwell-dilaton system by means of a semiclassical approach to gravity. As has been recently shown, this approach is effective if one of the masses…
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical…
This paper addresses the problem of consistent energy-based coupling of atomistic and continuum models of materials, limited to zero-temperature statics of simple crystals. It has been widely recognized that the most practical coupled…
Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…
Machine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio electronic structure methods. Here we evaluate the performances…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
We present a new optimization-based method for atomistic-to-continuum (AtC) coupling. The main idea is to cast the coupling of the atomistic and continuum models as a constrained optimization problem with virtual Dirichlet controls on the…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for…
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice…