Symmetric two-point weighted density approximation for exchange energies
R Cuevas-Saavedra, D Chakraborty, PW Ayers - Physical Review A—Atomic …, 2012 - APS
We describe a symmetric, two-point, nonlocal weighted density approximation for the
exchange energy of atoms and compare it to conventional density functionals and the …
exchange energy of atoms and compare it to conventional density functionals and the …
Density functional descriptions of interfacial electronic structure
ZF Liu - Chemical Physics Reviews, 2023 - pubs.aip.org
Heterogeneous interfaces are central to many energy-related applications in the nanoscale.
From the first-principles electronic structure perspective, one of the outstanding problems is …
From the first-principles electronic structure perspective, one of the outstanding problems is …
Electron pair emission from surfaces: Diffraction effects
Z Wei, FO Schumann, RS Dhaka, J Kirschner - Physical Review B …, 2012 - APS
We have systematically studied the electron pair emission from a Cu (100) surface over a
wide range of primary electron energies. We are able to identify contributions from valence …
wide range of primary electron energies. We are able to identify contributions from valence …
Electron pair production at surfaces: Response to occupied Shockley state
FO Schumann, C Winkler, J Kirschner - Physical Review B—Condensed Matter …, 2013 - APS
We have investigated the electron pair emission from a Cu (111) surface excited with a
primary electron beam. We use the diffraction of electron pairs to identify the contribution of …
primary electron beam. We use the diffraction of electron pairs to identify the contribution of …
A variational principle for the electron density using the exchange hole & its implications for N-representability
PW Ayers, R Cuevas-Saavedra, D Chakraborty - Physics Letters A, 2012 - Elsevier
We show that the exchange hole determines both the electron density and the number of
electrons through a variational principle. An eigenvalue condition related to the exchange …
electrons through a variational principle. An eigenvalue condition related to the exchange …
[PDF][PDF] Density functional theory study of oxygen and water adsorption on SrTiO3 (001)
H Guhl - 2010 - pure.mpg.de
Strontium titanate is an extensively studied material with a wide range of application, for
instance in photo-catalysis and most importantly, it is used as a substrate in growth of …
instance in photo-catalysis and most importantly, it is used as a substrate in growth of …
Density functional theory study of oxygen and water adsorption on SrTiO {sub 3}(001)
H Guhl - 2010 - osti.gov
Strontium titanate is an extensively studied material with a wide range of application, for
instance in photo-catalysis and most importantly, it is used as a substrate in growth of …
instance in photo-catalysis and most importantly, it is used as a substrate in growth of …