We present a modification of the Delta self-consistent field (Delta SCF) method of calculating energies of excited states in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly hybridized.

2016年3月23日 · A conceptually (and practically!) simple method is that of the ‘Delta SCF’. The name is rather curious, but it seems to have stuck. You calculate the total Self-Consistent-Field energy of a N electron system, and deduct the total energy of a N+1 (or N-1) system.

2022年4月6日 · In this Perspective, we will discuss the efficient ΔSCF electronic structure method and its applications with respect to the NAMD of solvated compounds, with a particular focus on explicit quantum mechanical solvation.

The method of linear expansion Delta Self-Consistent Field [1] adds the density of a specified orbital \ (\varphi_a (r)\) to the total density in each step of the self-consistency cycle. The extra charge is usually taken from the fermi level to keep the system neutral:

In this exercise we are going to compute near-edge X-ray absorption spectra of bulk MgS and MgO, performing all-electron calculations with the GAPW method, using the Transition Potential and Δ S C F approaches.

2008年7月21日 · We present a modification of the Δ SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly hybridized.

Conventional Delta-Self-Consistent-Field-DFT Calculations¶ Basics ¶ In SCF-DFT we calculate electronic excited states by assuming a certain non-equilibrium orbital occupation and by self-consistently solving the Kohn-Sham equations with this excited state population.

2024年3月7日 · We extend ground-state density-functional theory to excited states and provide the theoretical formulation for the widely used ΔSCF method for calculating excited-state energies and densities.

2008年8月27日 · We extend the $\ensuremath{\Delta}\text{SCF}$ method by allowing excited electrons to occupy orbitals which are linear combinations of Kohn-Sham orbitals.

2008年7月21日 · We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed …