5
votes
2answers
664 views

B3LYP vs PBE functionals for conjugated organic systems

Two of the most popular (exchange and correlation) functionals for density functional theory are B3LYP and PBE. Out of the people I've worked with / learned from, mostly the computational chemists ...
17
votes
1answer
594 views

What is the current state of research into $v$-representability?

In their proof, Hohenberg and Kohn (Phys Rev 136 (1964) B864) established that the ground state density, $\rho_\text{gs}$, uniquely determines the Hamiltonian. This had the effect of establishing an ...