441 citations · 2.6k across the 77 of their papers we have counts for
82 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…
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
Sebastian Ehlert, Jan Hermann, Thijs Vogels +11
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol of the empirical ground truth) are essential for advancing computational chemistry methods. Howeve…
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…
The Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-shell Systems
Kimberly J. Daas, Eveline Klute, Michael Seidl +1
We study the adiabatic connection that has as weak-coupling expansion the Møller-Plesset perturbation series, generalizing to the open-shell case previous closed-shell results for…
Optimal transport distances to characterise electronic excitations
Annina Z. Lieberherr, Paola Gori-Giorgi, Klaas J. H. Giesbertz
Understanding the character of electronic excitations is important in computational and reaction mechanistic studies, but their classification from simulations remains an open prob…
Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost
Kimberly J. Daas, Derk P. Kooi, Nina C. Peters +4
Non-covalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we pr…