Frontiers6 天
Efficient implementation of analytical gradients for periodic hybrid functional ...
The NAO2GTO scheme provides an efficient way to evaluate the electron repulsion integrals (ERIs) over numerical atomic orbitals (NAOs) with auxiliary Gaussian-type orbitals (GTOs). However, the ...
Frontiers6 天
Memory Efficient PCA Methods for Large Group ICA
Principal component analysis (PCA) is widely used for data reduction in group independent component analysis (ICA) of fMRI data. Commonly, group-level PCA of temporally concatenated datasets is ...