相关论文: Accurate Surface and Finite Temperature Bulk Prope…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…

Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio accuracy. A number of MLIPs trained on energies and forces…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…

With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…

Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to {\em ab initio} molecular dynamics (MD) simulations. However, fitting high-quality…

Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…

Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…

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…

We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential (MTP)…

A Gaussian approximation machine learning interatomic potential for platinum is presented. It has been trained on DFT data computed for bulk, surfaces and nanostructured platinum, in particular nanoparticles. Across the range of tested…

Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…

One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…

Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…

We present a study on the transport and materials properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena…

Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…

Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000…