Related papers: Spin parameter optimization for spin-polarized ext…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
Nuclear spin hyperpolarization provides a promising route to overcome the challenges imposed by the limited sensitivity of nuclear magnetic resonance. Here we demonstrate that dissolution of spin-polarized pentacene-doped naphthalene…
Negatively charged boron vacancies (VB-) in hexagonal boron nitride (h-BN) are a rapidly developing qubit platform in two-dimensional materials for solid-state quantum applications. However, their spin coherence time (T2) is very short,…
The new generation of proposed light-emitting molecules for OLEDs has raised a considerable research interest due to its exceptional feature-a negative singlet-triplet (ST) gap violating the Hund's multiplicity rule in the excited S1 and T1…
This work is concerned with a switching point optimization problem governed by a semilinear parabolic equation in abstract function spaces. It is shown that the switching-point-to-control mapping is continuously Fr\'echet-differentiable…
Spin-dependent partial conductances are evaluated in a tight-binding description of electron transport in the presence of spin-orbit (SO) couplings, using transfer-matrix methods. As the magnitude of SO interactions increases, the…
Metastable condensed matter typically fluctuates about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of…
Nonlocal operators of fractional type are a popular modeling choice for applications that do not adhere to classical diffusive behavior; however, one major challenge in nonlocal simulations is the selection of model parameters. In this work…
We consider graphene on monolayer WSe$_2$ and the spin-orbit coupling induced by the transition-metal dichalcogenide substrate for application to spin-active devices. We study quantum dots and graphene quantum rings as tunable spin filters…
Optimization methods have been broadly applied to two classes of objects viz. (i) modeling and description of data and (ii) the determination of the stationary points of functions. Here, a theoretical basis is developed that optimizes an…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of…
A long in-plane beam polarization can be a desired feature for spin measurement experiments in storage rings. The spin precession of the particles within a beam can be controlled by means of the frozen spin method and beam bunching via RF…
A tight-binding parametrization for silicon, optimized to correctly reproduce effective masses as well as the reciprocal space positions of the conduction-band minima, is presented. The reliability of the proposed parametrization is…
The construction of non-empirical density functional approximations is typically guided by the satisfaction of exact constraints. An important constraint is the recovery of the gradient expansion for slowly varying electron densities. In…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
The CMB $B$-mode polarisation signal -- both the primordial gravitational wave signature and the signal sourced by lensing -- is subject to many contaminants from systematic effects. Of particular concern are systematics that result in…
We develop a quantum spin-density-matrix framework for heavy-quark spin dynamics in relativistic heavy-ion collisions. Starting from an initial polarization induced along the magnetic-field direction, we derive the evolution equation for…
Electronic spin superposition states enable nanoscale sensing through their sensitivity to the local environment, yet their sensitivity to vibrational motion also limits their coherence times. In molecular spin systems, chemical tunability…
This paper presents a novel theoretical framework for reducing the computational complexity of multi-model adaptive control/estimation systems through systematic transformation to controllable canonical form. While traditional multi-model…