Related papers: Spin parameter optimization for spin-polarized ext…
Spin-bearing molecules can be stabilized on surfaces and in junctions with desirable properties such as a net spin that can be adjusted by external stimuli. Using scanning probes, initial and final spin states can be deduced from…
A well-known connection between the magnetic susceptibility and the effective exchange parameter is analyzed. It is shown that all current computational schemes use a long-wave approximation which is suitable only for localized moments…
Determining the spin Hamiltonian of a magnetic compound is crucial for understanding its magnetic properties. A standard approach is to derive model parameters from $ab$ $initio$ calculations based on the crystal structure. However, the…
We study parameter estimation with post-Newtonian (PN) gravitational waveforms for the quasi-circular, adiabatic inspiral of spinning binary compact objects. The performance of amplitude-corrected waveforms is compared with that of the more…
We introduce a method for the measurement of the lower bound on the initial polarization of spinful nuclei in a diamond by following the coherence evolution of an NV center spin qubit after a simple scheme is operated on the qubit to…
Signal amplification by reversible exchange (SABRE) is a nuclear spin hyperpolarization technique in which the transient interaction of parahydrogen (pH2) and a target substrate with an iridium complex leads to polarization transfer to the…
This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two fundamentally different classical…
Ballistic spin transport through waveguides, with symmetric or asymmetric double stubs attached to them periodically, is studied systematically in the presence of a weak spin-orbit coupling that makes the electrons precess. By an…
Self-compensated comagnetometers, employing overlapping samples of spin-polarized alkali and noble gases (for example K-$^3$He) are promising sensors for exotic beyond-the-standard-model fields and high-precision metrology such as rotation…
Training interatomic potentials for spin-polarized systems continues to be a difficult task for the molecular modeling community. In this note, a proof-of-concept, random initial spin committee approach is proposed for obtaining the ground…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
Accurate waveform models for coalescing binaries on eccentric orbits are crucial for avoiding biases in the analysis of eccentric gravitational-wave signals. The effective-one-body (EOB) formalism combines various analytical approximation…
Compact binary systems emitting gravitational waves (GWs) can exhibit orbital eccentricity, along with generic spin orientations, leading to the precession of the orbital angular momentum, individual spins, and the orbital plane. While…
Text-to-optimization requires two separable capabilities: modeling -- choosing the right optimization structure -- and binding -- grounding every coefficient, index, and parameter in the concrete problem data. We study this via…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
We present applications of the recently introduced ``Generalized SIC-Slater'' scheme which provides a simple Self-Interaction Correction approximation in the framework of the Optimized Effective Potential. We focus on the computation of…
In this review we discuss the multifaceted problem of spin transport in hydrogenated graphene from a theoretical perspective. The current experimental findings suggest that hydrogenation can either increase or decrease spin lifetimes, which…
Models of complex dynamical systems like the Earth's climate often involve large numbers of uncertain parameters. Comprehensive exploration of the parameter space is typically prohibitive due to excessive computational costs. Systematic…
Based on a spin-dependent Boltzmann-Uehling-Uhlenbeck transport model with spin-dependent potentials incorporated using the lattice Hamiltonian method, we have studied the global spin polarization perpendicular to the reaction plane as well…
This study presents a detailed quantum chemical investigation of the electronic and excited-state properties of syn- and anti-isomers of the borane cluster B18H22 and their sulfur-doped derivatives. Using the PB86/def2-SVP level of theory…