Scaling Density Functional Theory with Gaussian Splatting
Gaussian Splatting for Density Functional Theory (GS-DFT), which represents molecular orbitals as a cloud of Gaussians whose positions, shapes, and mixing coefficients are optimized jointly by gradient descent to minimize the energy without training data, is proposed.
Andrés Guzmán-Cordero, Cindy Zhang, Majdi Hassan et al.
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