News
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Atomate2: modular workflows for materials science

Automated ab initio calculations have emerged as a powerful tool for computational materials science. Automated workflows offer many benefits over traditional manual approaches, including reproducibility, scalability, and useability. This work […]
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Orbital Magnetic Field Driven Metal-Insulator Transition in Strongly Correlated Electron Systems

Magnetic fields drastically alter the electronic spectrum, producing a fractal structure known as the Hofstadter butterfly. Our paper demonstrates that this modification of the spectrum induces a phase transition from a Mott insulator to a metal. The image illustrates how the butterfly drives the motion of electrons, thereby transforming an insulator into a metal.
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On the reproducibility of free energy surfaces in machine-learned collective variable spaces

Many of nature’s most interesting physical, chemical, and biological processes exist on timescales beyond the reach of atomistic simulations. A common way for practitioners to still sample these processes in […]
