2 papers
cond-mat.mtrl-sci2017
Alane adsorption and dissociation on the Si(001) surface
Richard L. Smith, David R. Bowler
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms…
math-ph2016
Generalized canonical purification for density matrix minimization
Lionel A. Truflandier, Rivo M. Dianzinga, David R. Bowler
A Lagrangian formulation for the constrained search for the -representable one-particle density matrix based on the McWeeny idempotency error minimization is proposed, which con…