11 citations · 26 across the 11 of their papers we have counts for
12 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…
High-Throughput-Screening Workflow for Predicting Volume Changes by Ion Intercalation in Battery Materials
Aljoscha Felix Baumann, Daniel Mutter, Daniel F. Urban +1
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term…
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…
First-principles study of strain behavior in iron-based fluorides of tungsten bronze type as cathode materials for alkali-ion batteries
A. F. Baumann, D. Mutter, D. F. Urban +1
Mechanical stresses and strains in the microstructure of cathode materials evolving during charge/discharge cycles can reduce the long-term stability of intercalation-type alkali-m…
Coherence properties of NV-center ensembles in diamond coupled to an electron-spin bath
Reyhaneh Ghassemizadeh, Wolfgang Körner, Daniel F. Urban +1
We investigate nitrogen-vacancy center (NV) ensembles in diamond under the influence of strongly-correlated electron-spin baths. We thoroughly calculate the decoherence properties…
Location and migration of interstitial Li ions in CsPbI crystals
Wei Wei, Julian Gebhardt, Daniel F. Urban +1
Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one in…
Influence of interstitial Li on the electronic properties of LiCsPbI for photovoltaic and battery applications
Wei Wei, Julian Gebhardt, Daniel F. Urban +1
The integrated device of a perovskite solar cell with a Li-ion battery is an innovative solution for decentralized energy storage in smart electronic devices. In this study, we exa…
Theoretical limits of magnetic detection of structural surface defects at the nanometer scale
Wolfgang Körner, Daniel F. Urban, Christian Elsässer
We present a theoretical study on the magnetic signals of structural surface defects like cracks or indents combined with rough surfaces or subsurface inclusions of soft ferromagne…
Spin coherence in strongly coupled spin baths in quasi-two-dimensional layers
Philip Schätzle, Reyhaneh Ghassemizadeh, Daniel F. Urban +5
We investigate the spin-coherence decay of NV-spins interacting with the strongly-coupled bath of nitrogen defects in diamond layers. For thin diamond layers, we demonstrate th…
Variational quantum-algorithm based self-consistent calculations for the two-site DMFT model on noisy quantum computing hardware
Jannis Ehrlich, Daniel Urban, Christian Elsässer
Dynamical Mean Field Theory (DMFT) is one of the powerful computational approaches to study electron correlation effects in solid-state materials and molecules. Its practical appli…
Formation energy profiles of oxygen vacancies at grain boundaries in perovskite-type electroceramics
Daniel Mutter, Cong Tao, Daniel F. Urban +1
Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlyi…