Temperature adds another challenge. Standard DFT is essentially a zero-temperature approach, so thermal effects must be ...

Atomistic simulations have become indispensable for exploring the behaviour of metallic alloys at the atomic scale, offering insights into defect formation, phase transformations and mechanical ...

Atomistic simulations have become indispensable for elucidating the fundamental mechanisms that govern the behaviour of alloy interfaces and their influence on macroscopic mechanical properties. By ...

CP2K is a widely used open-source package for atomic and molecular simulations, including AI training data. A new overview outlines its methods and scope. The CP2K package contains apps and algorithms ...

Researchers from Radical AI have published a paper describing TorchSim, a next-generation open-source atomistic simulation engine built entirely in PyTorch. By rewriting the core primitives of ...

Continuous downscaling of the critical dimensions in semiconductor devices is the cornerstone of technological revolution. As the technology nodes keep shrinking, innovations in fabrication ...

A computational method combining generative AI with atomistic simulations can identify promising platinum alloy catalyst ...

The global market for 2D materials — already estimated at several billion dollars annually — is growing at a 4 percent rate. This is explained by the importance of these newly synthesized materials, ...

Many biological processes require activated transitions and thus occur on time scales that are long compared to those accessible with atomistic simulations. A number of techniques, such as transition ...

Harvard researchers bring the accuracy, sample efficiency, and robustness of deep equivariant neural networks to the simulate 44 million atoms. This is achieved through a combination of innovative ...

Researchers deliver new insights into molecular mechanisms relevant for drug development. Molecular dynamics simulations (MD) have become an ubiquitous tool in modern life sciences. In these ...

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