6 papers
Quantum solver for single-impurity Anderson models with particle-hole symmetry
Mariia Karabin, Tanvir Sohail, Dmytro Bykov +8
Quantum embedding methods, such as dynamical mean-field theory (DMFT), provide a powerful framework for investigating strongly correlated materials. A central computational bottlen…
Edge Dislocation Mediated Anomalous Charge Transfer in Face Centered Cubic High Entropy Alloys
Gautam Anand, Swarnava Ghosh, Suman Chabri +1
Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the int…
Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of Monolayer MnBiTe with Diffusion Monte Carlo
Jeonghwan Ahn, Swarnava Ghosh, Seoung-Hun Kang +6
Monolayer MnBiTe (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density fu…
Enhancing Dimensionality Prediction in Hybrid Metal Halides via Feature Engineering and Class-Imbalance Mitigation
Mariia Karabin, Isaac Armstrong, Leo Beck +5
We present a machine learning framework for predicting the structural dimensionality of hybrid metal halides (HMHs), including organic-inorganic perovskites, using a combination of…
Inversion of Dislocation-Impurity Interactions in -Fe under Magnetic State Changes
Franco Moitzi, Lorenz Romaner, Andrei V. Ruban +3
In this work, we investigate the dislocation-impurity interaction energies and their profiles for various \textit{3d} elements \textemdash V, Cr, Mn, Cu, Ni, and Co \textemdash in…
Strain engineering of doped hydrogen passivated silicon quantum dots
Swarnava Ghosh, Markus Eisenbach
Silicon quantum dots are nanomaterials that are attractive candidates for photovoltaic applications. Doping of these materials creates p-n junctions and is important for solar cell…