Excited-state potential-energy surfaces of metal-adsorbed organic molecules from Linear Expansion Δ-Self-Consistent Field Density-Functional Theory (ΔSCF-DFT)

Reinhard J. Maurer, Karsten Reuter

Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the re…