Atoms in molecules from alchemical perturbation density functional theory

@article{Rudorff2019AtomsIM,
  title={Atoms in molecules from alchemical perturbation density functional theory},
  author={Guido Falk von Rudorff and O. Anatole von Lilienfeld},
  journal={arXiv: Chemical Physics},
  year={2019}
}
  • Guido Falk von Rudorff, O. Anatole von Lilienfeld
  • Published 2019
  • Chemistry, Physics
  • arXiv: Chemical Physics
  • Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are arbitrary because any arbitrary reference system and integration path can be selected as long as it meets the boundary conditions. We choose the uniform electron gas as the most generic reference, and linearly scale up all nuclear charges, situated at any query… CONTINUE READING

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