2 papers
physics.chem-ph2020
Frozen-Density Embedding Theory based simulations with experimental electron densities
Niccolò Ricardi, Michelle Ernst, Piero Macchi +1
The basic idea of Frozen-Density Embedding Theory (FDET) is the constrained minimisation of the Hohenberg-Kohn density functional performed using the auxiliary function…
physics.chem-ph2008
Orbital-free effective embedding potential at nuclear cusp
Juan Maria Garcia Lastra, Jakub W. Kaminski, Tomasz A. Wesolowski
A new approach to approximate the kinetic-energy-functional dependent component () of the effective potential in one-electron equations for orbitals embedded…