Related papers: Interatomic potential development for topological …

We develop an electronic-temperature dependent interatomic potential $\Phi (T_\text{e})$ for unexcited and laser-excited silicon. The potential is designed to reproduce ab initio molecular dynamics simulations by requiring force- and energy…

High-entropy alloys (HEAs) exhibit exceptional properties arising from a combination of thermodynamic, kinetic and structural factors and have found applications in numerous fields such as aerospace, energy, chemical industries, hydrogen…

Machine learning interatomic potentials (MLIPs) are often trained with on-the-fly active learning, where sampled configurations from atomistic simulations are added to the training set. However, this approach is limited by the high…

Topological defects in active polar fluids exhibit complex dynamics driven by internally generated stresses, reflecting the deep interplay between topology, flow, and non-equilibrium hydrodynamics. Feedback control offers a powerful means…

Universal Machine Learning Interactomic Potentials (MLIPs) enable accelerated simulations for materials discovery. However, current research efforts fail to impactfully utilize MLIPs due to: 1. Overreliance on Density Functional Theory…

Machine learning interatomic potentials (MLIPs) are inherently limited by the accuracy of the training data, usually consisting of energies and forces obtained from quantum mechanical calculations, such as density functional theory (DFT).…

Several variants of a stochastic local search process for constructing the synaptic weights of an Ising perceptron are studied. In this process, binary patterns are sequentially presented to the Ising perceptron and are then learned as the…

The activation entropy of dislocation glide, a key process controlling the strength of many metals, is often assumed to be constant or linked to enthalpy through the empirical Meyer-Neldel law-both of which are simplified approximations. In…

We designed a procedure to train a machine learning interatomic potential (MLIP) at benchmark-quality quantum Monte Carlo (QMC) accuracy. To avoid the complexities of high-quality atomic force determination with the stochastic QMC methods,…

Computational modeling of high entropy alloys (HEA) is challenging given the scalability issues of Density functional theory (DFT) and the non-availability of Interatomic potentials (IP) for molecular dynamics simulations (MD). This work…

We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) calculations. We…

Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through…

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…

A recurring pattern in "reasoning without training" is that base LLMs already assign non-trivial probability mass to correct multi-step solutions; the bottleneck is locating these modes efficiently at inference time. Power sampling provides…

The IP-theorem of the Kohn-Sham (KS) density functional theory (DFT) states that the energy of the highest occupied molecular orbital (HOMO) $\epsilon_{HOMO}$ equals the negative of the first ionization potential (IP), thus ascribing a…

Capturing the dynamics of active particles, i.e., small self-propelled agents that both deform and are deformed by a fluid in which they move is a formidable problem as it requires coupling fine scale hydrodynamics with large scale…

Machine learning interatomic potentials (MLIPs) offer an efficient and accurate framework for large-scale molecular dynamics (MD) simulations, effectively bridging the gap between classical force fields and \textit{ab initio} methods. In…

We propose a generalized dynamic phasor (DP) framework to analyze inverter-based resources (IBRs) connected to multi-machine systems under balanced and unbalanced conditions. It captures subsynchronous oscillations (SSOs) induced by…

Active localization is the problem of generating robot actions that allow it to maximally disambiguate its pose within a reference map. Traditional approaches to this use an information-theoretic criterion for action selection and…

We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…