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The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
We discuss charge symmetry and charge independence breaking in an effective field theory approach for few-nucleon systems. We systematically introduce strong isospin-violating and electromagnetic operators in the theory. The charge…
Photoplasticity, the light-induced change in plastic deformation, plays a pivotal role in the mechanical durability and manufacturing of semiconductor materials. Yet, its governing mechanisms remain incompletely understood, owing to the…
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…
Resorbable magnesium (Mg) alloys are promising candidates for temporary medical devices due to their biodegradability and favorable mechanical properties. To accelerate the design of diluted Mg alloys for implants, we developed a…
Using the formalism of soft-collinear effective theory, a complete separation of short- and long-distance contributions to heavy-to-light transition form factors at large recoil is performed. The universal functions $\zeta_M(E)$…
A high penetration of electric vehicles (EVs) will deeply impact the management of electric power systems. To avoid costly grid reinforcements and the risk of load curtailment due to EV charging, indirect load control via adapted economic…
The momentum-weighted sum of the charges of tracks associated to a jet provides an experimental handle on the electric charge of fundamental strongly-interacting particles. An overview of a study of this jet charge observable for jets…
Interactions mediated by electron-phonon coupling are responsible for important cooperative phenomena in metals such as superconductivity and charge-density waves. The same interaction mechanisms produce strong collision rates in the normal…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
The recent precision electroweak data on $\Gamma^l, \bar s^2_W$ and $M_W/M_Z$ are compared with the tree-level and the dominant-fermion-loop as well as the full one-loop standard-model predictions. While the tree-level predictions are ruled…
This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property relationships in refractory high-entropy alloys (HEAs). Unlike…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
Electromigration (EM) is a key reliability issue in deeply scaled technology nodes. Traditional EM methods first filter immortal wires using the Blech criterion, and then perform EM analysis based on Black's equation on the remaining wires.…
Multi principal element alloys (MPEAs) comprise a unique class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study, a high corrosion resistance. In the…
Machine learning interatomic potentials (MLIPs) offer near-ab initio accuracy with the efficiency of classical force fields, making them attractive for modeling electrolytes. Collecting a diverse training set is essential for their accuracy…
Electric double layers (EDL) with counterions only, say electrons with the elementary charge $-e$, in thermal equilibrium at the inverse temperature $\beta$ are considered. In particular, we study the effect of the surface charge modulation…
In this paper, we modeled and simulated uneven current distribution for on-die interconnect structure. We show significant difference when considering uneven current distribution. Finite Element Method approach is used to analyze various…
A key function of battery management systems (BMS) in e-mobility applications is estimating the battery state of health (SoH) with high accuracy. This is typically achieved in commercial BMS using model-based methods. There has been…