1.3k citations · 2.1k across the 7 of their papers we have counts for
9 papers
Fermionic statistics in the strongly correlated limit of Density Functional Theory
Juri Grossi, Derk P. Kooi, Klaas J. H. Giesbertz +4
Exact pieces of information on the adiabatic connection integrand , which allows to evaluate the exchange-correlation energy of Kohn-Sham density functional theory, can be…
Exact density functional obtained via the Levy constrained search
Paula Mori-Sánchez, Aron J. Cohen
A stochastic minimization method for a real-space wavefunction, , constrained to a chosen density, , is developed. It enabl…
Qualitative breakdown of the unrestricted Hartree-Fock energy
Paula Mori-Sánchez, Aron J. Cohen
The stretching of closed-shell molecules is a qualitative problem for restricted Hartree-Fock that is usually circumvented by the use of unrestricted Hartree-Fock (UHF). UHF is wel…
The derivative discontinuity of the exchange-correlation functional
Paula Mori-Sánchez, Aron J. Cohen
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhib…
Dramatic changes in electronic structure revealed by fractionally charged nuclei
Aron J. Cohen, Paula Mori-Sánchez
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular s…
Extension of many-electron theory and approximate density functionals to fractional charges and fractional spins
Weitao Yang, Paula Mori-Sanchez, Aron J. Cohen
The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used func…