84 citations · 259 across the 9 of their papers we have counts for
9 papers
KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
Roman Remme, Tobias Kaczun, Maximilian Scheurer +2
Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to c…
Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order
Daniil A. Fedotov, Mikael Scott, Maximilian Scheurer +3
We present an implementation of the B term of Magnetic Circular Dichroism within the Algebraic Diagrammatic Construction (ADC) scheme of the polarization propagator and its Interme…
Dipolar Hole-Blocking Layers for Inverted Perovskite Solar Cells: Effects of Aggregation and Electron Transport Levels
Julian F. Butscher, Qing Sun, Yufeng Wu +7
Herein, we report on the synthesis and investigation of two triazino-isoquinoline tetrafluoroborate electrolytes as hole-blocking layers in methylammonium triiodide perovskite phot…
adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods
Michael F. Herbst, Maximilian Scheurer, Thomas Fransson +2
ADC-connect (adcc) is a hybrid python/C++ module for performing excited state calculations based on the algebraic-diagrammatic construction scheme for the polarisation propagator (…
Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at Hartree-Fock level
Michael F. Herbst, James Emil Avery, Andreas Dreuw
The first discussion of basis sets consisting of exponentially decaying Coulomb Sturmian functions for modelling electronic structures is presented. The proposed basis set construc…
Towards quantum-chemical method development for arbitrary basis functions
Michael F. Herbst, Andreas Dreuw, James Emil Avery
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the ligh…