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Computing photoionization spectra in Gaussian basis sets
Ivan Duchemin, Antoine Levitt
We present a method to compute the photoionization spectra of atoms and molecules in linear response time-dependent density functional theory. The electronic orbital variations cor…
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry
Tommaso Nottoli, Ivan Giannì, Antoine Levitt +1
We present two open-source implementations of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) algorithm to find a few eigenvalues and eigenvectors of large, po…
Some mathematical insights on Density Matrix Embedding Theory
Eric Cancès, Fabian M. Faulstich, Alfred Kirsch +2
This article provides the first mathematical analysis of the Density Matrix Embedding Theory (DMET) method. We prove that, under certain assumptions, (i) the exact ground-state den…