Related papers: Spin parameter optimization for spin-polarized ext…
Artificial neural network potentials (NNPs) have emerged as effective tools for understanding atomic interactions at the atomic scale in various phenomena. Recently, we developed highly transferable NNPs for {\alpha}-iron and…
Quantum metrology employs entanglement to enhance measurement precision. The focus and progress so far have primarily centered on estimating a single parameter. In diverse application scenarios, the estimation of more than one single…
We investigate several control strategies for the transport of an excitation along a spin chain. We demonstrate that fast, high fidelity transport can be achieved using protocols designed with differentiable programming. Building on this,…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
Spin waves are promising information carriers for analog and wave-based computing, requiring compact and precisely engineered scattering landscapes. Focused ion beam (FIB) irradiation enables such control by locally modifying the spin-wave…
This paper develops approximate message passing algorithms to optimize multi-species spherical spin glasses. We first show how to efficiently achieve the algorithmic threshold energy identified in our companion work, thus confirming that…
Charge and spin transport in spintronics devices can be described by a spin diffusion equation suitable for modelling scales much larger than the scattering and atomic scales. This work concerns the coarse graining procedure used to compute…
In a long wavelength regime, the effective properties of particulate composites, including nanocomposites, may be estimated using one of various homogenization formalisms, such as the Bruggeman and Maxwell Garnett formalisms, and the…
This paper provides an orientation angle optimization method for the design of fiber-reinforced composite materials using topology optimization. The orientation angle optimization is based on a topological derivative, which measures the…
The possibility of controlling the interfacial properties of artificial oxide heterostructures is still attracting researchers in the field of materials engineering. Here, we used surface sensitive techniques and high-resolution…
The hybrid particle-field molecular dynamics method is an efficient alternative to standard particle-based coarse grained approaches. In this work, we propose an automated protocol for optimisation of the effective parameters that define…
We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in…
Development of new functional ceramics is important for several applications, including electrochemical batteries and fuel cells. Computational prescreening and selection of such materials can help discover novel materials but is…
In this paper, we present a mathematical analysis of time-dependent $N$-body electronic systems and establish mixed regularity for the corresponding wavefunctions. Based on this, we develop sparse grid approximations to reduce computational…
A systematic method is presented for constructing increasingly precise sequences to refocus off-resonant spin evolution with severely limited control amplitude. Sequences obtained should be readily applicable to the case of electron spin…
A dynamics of the precession of coupled atomic moments in the tight-binding (TB) approximation is presented. By implementing an angular penalty functional in the energy that captures the magnetic effective fields self-consistently, the…
Fine-tuning pre-trained models has been ubiquitously proven to be effective in a wide range of NLP tasks. However, fine-tuning the whole model is parameter inefficient as it always yields an entirely new model for each task. Currently, many…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
Incorporating for the first time both the spin and isospin degrees of freedom explicitly in transport model simulations of intermediate-energy heavy-ion collisions, we observe that a local spin polarization appears during collision process.…
Optical tweezers have enabled important insights into intracellular transport through the investigation of motor proteins, with their ability to manipulate particles at the microscale, affording femto Newton force resolution. Its use to…