The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...
Hubballi: KLE Technological University hosted a two-day workshop on Density Functional Theory (DFT) in collaboration with ...
My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...
Trained on quantum data, a new model makes computations more accurate while keeping computer costs low ...
Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...
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First-principles simulations reveal quantum entanglement in molecular polariton dynamics
It explores dynamics on both electronic and vibrational energy scales. It makes use of time-dependent density functional theory (DFT) in both its conventional and nuclear-electronic orbital (NEO) ...
Reiher was referring to work published earlier this year by Meta, the owner of Facebook and Instagram. Meta released its open molecule dataset or OMol25 – the largest ever dataset of quantum chemistry ...
Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...
Researchers from Los Alamos National Laboratory, the Max Planck Institute, and Nvidia developed a teacher–student AI ...
The information contained in a discrete two-way contingency table can be decomposed into three independent components: row marginals, column marginals and cross-product ratios. The log-linear models ...
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