Related papers: Spin parameter optimization for spin-polarized ext…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
We investigate a simple tight-binding Hamiltonian to understand the stability of spin-polarized transport of states with an arbitrary spin content in the presence of disorder. The general spin state is made to pass through a linear chain of…
Compared to top-down coarse-grained (CG) models, bottom-up approaches are capable of offering higher structural fidelity. This fidelity results from the tight link to a higher-resolution reference, making the CG model chemically specific.…
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…
Ab initio pseudopotentials are a linchpin of modern molecular and condensed matter electronic structure calculations. In this work, we employ multi-objective optimization to maximize pseudopotential softness while maintaining high accuracy…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
We describe a new method for pulsed spin order transfer (SOT) of parahydrogen induced polarization (PHIP) that enables close to 100 % polarization in incompletely 2H-labeled molecules by exciting only the desired protons in a…
We have revisited the spin dynamics in intermediate-energy heavy-ion collisions based on the improved spin- and isospin-dependent Boltzmann-Uehling-Uhlenbeck transport model, particularly with the constraint of rigorous angular momentum…
We study spin-dependent transport in an extended Su-Schrieffer-Heeger chain with cosine modulated nearest- and next-nearest-neighbor hopping using the nonequilibrium Green's function formalism. Suitable tuning of the hopping parameters…
One of the important issues of molecular spintronics is the control and manipulation of charge transport and, in particular, its spin polarization through single-molecule junctions. Using $ab$ $initio$ calculations, we explore…
The coalescence of two neutron stars is an important gravitational wave source for LIGO and other detectors. Numerous studies have considered the precision with which binary parameters (masses, spins, Love numbers) can be measured. Here I…
Para-hydrogen induced polarization (PHIP) achieves efficient hyperpolarisation of nuclear spins with the transfer of the singlet order of parahydrogen to target molecules through catalytic hydrogenation reactions and subsequent coherent…
We present a generalization of Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. vol. 100, 123004 (2008); Eur. Phys. J. B vol. 94, 164 (2021)] that also includes the electronic spin-degrees of freedom as extended…
Based on the continuous interpretation of deep learning cast as an optimal control problem, this paper investigates the benefits of employing B-spline basis functions to parameterize neural network controls across the layers. Rather than…
Intrinsic and Rashba spin-orbit interactions in strained graphene is studied within the tight-binding (TB) approach. Dependence of Slater-Koster (SK) parameters of graphene on strain are extracted by fitting the \emph{ab initio} band…
Optically addressable spins at material surfaces have represented a long-standing ambition in quantum sensing, providing atomic resolution and quantum-limited sensitivity. However, they are constrained by a finite depth at which the quantum…
Optically addressable spins are actively investigated in quantum communication, processing and sensing. Optical and spin coherence lifetimes, which determine quantum operation fidelity and storage time, are often limited by spin-spin…
Spin squeezing serves as both a fundamental witness of quantum entanglement and a critical resource for quantum-enhanced metrology. While generating substantial spin squeezing in finite-range interacting systems remains challenging, such…
Spin relaxometry based on quantum spin systems has developed as a valuable tool in medical and condensed matter systems, offering the advantage of operating without the need for external DC or RF fields. Spin relaxometry with…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…