46 citations · 62 across the 4 of their papers we have counts for
5 papers
A Practical Introduction to VQE: Methods, Challenges, and Applications in Physics and Chemistry
Jannis Ehrlich, Felix Rupprecht, Konstantin Lamp +6
The Variational Quantum Eigensolver (VQE) has become a central hybrid quantum-classical method for addressing electronic structure and materials science problems on near-term quant…
Influence of ligand field and correlation on the electronic structure of NiO and CoO from DFT+DMFT calculations
Daniel Mutter, Frank Lechermann, Daniel F. Urban +1
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that in…
Diffusion behavior of Li ions in crystalline and amorphous Li-Zr-O and Li-Nb-O phases
Daniel Mutter, Diego A. Pantano, Christian Elsässer +1
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in…
Influence of extended defects on the formation energy, the hyperfine structure, and the zero-field splitting of NV centers in diamond
Wolfgang Körner, Daniel F. Urban, Christian Elsässer
We present a density functional theory analysis of nitrogen-vacancy (NV) centers in diamond which are located in the vicinity of extended defects, namely intrinsic stacking faults…
Electronic structure and total energy of interstitial hydrogen in iron: Tight binding models
A. T. Paxton, C. Elsaesser
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen…