Density Functional Theory with the total energy bi-functional E[rho_A,rho_B]: challenges, pitfalls, and pay-offs for computer simulations of complex materials

T.Wesolowski

I. Basic concepts in density-functional theory.
II. The total energy bi-functional E[rho_A,rho_B].
III. Challenge in approximating the non-additive kinetic energy bi-functional.
IV. Practical uses of the bi-functional E[rho_A,rho_B]:
a) partial minimization of E[rho_A,rho_B] (orbital-free embedding)
b) fully variational calculations
V. Conclusions and future outlook.