KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory

no code implementations • 8 May 2023 • Roman Remme, Tobias Kaczun, Maximilian Scheurer, Andreas Dreuw, Fred A. Hamprecht

We here set out to learn the kinetic energy functional from ground truth provided by the more expensive Kohn-Sham density functional theory.

adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods

1 code implementation • 17 Oct 2019 • Michael F. Herbst, Maximilian Scheurer, Thomas Fransson, Dirk R. Rehn, Andreas Dreuw

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 (ADC).

Computational Physics Chemical Physics