3 papers
physics.chem-ph2025
Optimization of Fragment State Spaces within the Excitonic Renormalization Framework
Marco Bauer, Patrick Norman, Andreas Dreuw +1
The recently proposed excitonic renormalization framework presents an alternative ansatz to elec- tronic structure theory of weakly interacting fragments. It makes use of absolutel…
physics.chem-ph2025
Stable and Accurate Orbital-Free DFT Powered by Machine Learning
Roman Remme, Tobias Kaczun, Tim Ebert +10
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to th…
physics.chem-ph2024
Series Expansion of a Scalable Hermitian Excitonic Renormalization Method
Marco Bauer, Andreas Dreuw, Anthony D. Dutoi
Utilizing the sparsity of the electronic structure problem, fragmentation methods have been researched for decades with great success, pushing the limits of ab initio quantum chemi…