Density Functional Theory
Advancing the frontier of quantum chemistry by combining deep learning with Density Functional Theory (DFT) to unlock unprecedented accuracy and scalability in electronic structure simulations.
Microsoft Research blog
Broadening access to Skala creates a faster path to predictive DFT
| Sebastian Ehlert, Stefano Battaglia, Thijs Vogels, Jan Hermann, Jens Wehner, Giulia Luise, Klaas Giesbertz, Chin-Wei Huang, Aaron Kaplan, Kate Milton, Stephanie Marisa Lanius, Derk Kooi, P. Bernát Szabó, Gregor Simm, Rianne van den Berg, and Paola Gori Giorgi
Skala 1.1, the updated deep-learning exchange-correlation functional from Microsoft Research, provides greater accuracy, expanded accessibility across the computational chemistry ecosystem, and a living benchmark to track computational performance.
Breaking bonds, breaking ground: Advancing the accuracy of computational chemistry with deep learning
| Rianne van den Berg, Jan Hermann, Christopher Bishop, and Paola Gori Giorgi
Microsoft researchers achieved a breakthrough in the accuracy of DFT, a method for predicting the properties of molecules and materials, by using deep learning. This work can lead to better batteries, green fertilizers, precision drug discovery, and more.
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