9 citations · 9 across the 1 of their papers we have counts for
5 papers
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…
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…
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…
Solution of the v-representability problem on a one-dimensional torus
Sarina M. Sutter, Markus Penz, Michael Ruggenthaler +2
We provide a solution to the v-representability problem for a non-relativistic quantum many-particle system on a ring domain in terms of Sobolev spaces and their duals. Any one-par…
Highly Accurate Real-space Electron Densities with Neural Networks
Lixue Cheng, P. Bernát Szabó, Zeno Schätzle +7
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extractio…