2 papers
cond-mat.mtrl-sci2024
Impact of Subsurface Oxygen on CO2 Charging Energy Changes in Cu Surfaces
Xiaohe Lei, Vojtech Vlcek
Subsurface oxygen in oxide-derived copper catalysts significantly influences CO activation. However, its effect on the molecular charging process, the key to forming the CO$_2^…
physics.comp-ph2023
Efficient Quasiparticle Determination beyond the Diagonal Approximation via Random Compression
Annabelle Canestraight, Xiaohe Lei, Khaled Ibrahim +1
Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Her…