168 citations · 934 across the 37 of their papers we have counts for
10 papers · 1 filter
Molecular Binding Energies from Partition Density Functional Theory
Jonathan Nafziger, Qin Wu, Adam Wasserman
Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Part…
Resonance Lifetimes from Complex Densities
Daniel L. Whitenack, Adam Wasserman
The ab-initio calculation of resonance lifetimes of metastable anions challenges modern quantum-chemical methods. The exact lifetime of the lowest-energy resonance is encoded into…
Partition Density Functional Theory
Peter Elliott, Kieron Burke, Morrel H. Cohen +1
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global p…
Charge Transfer in Partition Theory
Morrel H. Cohen, Adam Wasserman, Roberto Car +1
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that…
Investigating interaction-induced chaos using time-dependent density functional theory
Adam Wasserman, Neepa T. Maitra, Eric J. Heller
Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using time-dependent density f…
Partition theory: A very simple illustration
Morrel H. Cohen, Adam Wasserman, Kieron Burke
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen…