40 citations · 427 across the 32 of their papers we have counts for
3 papers · 1 filter
v-Representability on a one-dimensional torus at elevated temperatures
Sarina M. Sutter, Markus Penz, Michael Ruggenthaler +2
We extend a previous result [Sutter et al., J. Phys. A: Math. Theor. 57, 475202 (2024)] to give an explicit form of the set of -representable densities on the one-dimensional to…
Accurate and scalable exchange-correlation with deep learning
Giulia Luise, Chin-Wei Huang, Thijs Vogels +25
Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable…
Impact of Parametrizations of the One-Body Reduced Density Matrix on the Energy Landscape
Nicolas Cartier, Klaas Giesbertz
Many electronic structure methods rely on the minimization of the energy of the system with respect to the one-body reduced density matrix (1-RDM). To formulate a minimization algo…