119 citations · 791 across the 52 of their papers we have counts for
56 papers
Multi-center decomposition of molecular densities: A numerical perspective
YingXing Cheng, Eric Cancès, Virginie Ehrlacher +2
In this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular density partitioning, focusing on the numerical performance of the recently proposed Li…
Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wavefunctions
Laurent Vidal, Tommaso Nottoli, Filippo Lipparini +1
We explore Riemannian optimization methods for Restricted-Open-shell Hartree-Fock (ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After showing that ROHF a…
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…
Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom
Julien Toulouse, Karno Schwinn, Felipe Zapata +3
We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we u…
Modified-operator method for the calculation of band diagrams of crystalline materials
Eric Cancès, Muhammad Hassan, Laurent Vidal
In solid state physics, electronic properties of crystalline materials are often inferred from the spectrum of periodic Schrödinger operators. As a consequence of Bloch's theorem,…
Numerical stability and efficiency of response property calculations in density functional theory
Eric Cancès, Michael F. Herbst, Gaspard Kemlin +2
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually…