Tanguy Englert

The bi-functional for the non-additive kinetic potential at dissociation

The eigenvalue equations defined in frozen-density embedding theory (FDET) [T. A. Wesołowski, Phys. Rev. A 77, 012504 (2008)] feature the non-additive kinetic potential given as a bi-functional, depending on a pair of electron densities (vtnad[ρNA,ρNB]). In computational methods...