Related papers: Spin parameter optimization for spin-polarized ext…
A general-purpose Density Functional Tight Binding method, the GFN-xTB model is gaining increased popularity in accurate simulations that are out of scope for conventional ab initio formalisms. We show that in its original GFN1-xTB…
We extend a tight-binding method to include the effects of spin-orbit coupling, and apply it to the study of the electronic properties of the actinide elements Th, U, and Pu. These tight-binding parameters are determined for the fcc crystal…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
Improving coherence is a fundamental challenge in quantum simulation and sensing experiments with trapped ions. Here we discuss, experimentally demonstrate, and estimate the potential impacts of two different protocols that enhance, through…
We discuss, simplify, and improve the spin-dependent correction of L.A. Constantin et al., Phys. Rev. B 84, 233103, for atomization energies, and develop a density parameter of the form $v\propto |\nabla n|/n^{10/9}$, found from the…
Transfer-matrix methods are used for a tight-binding description of electron transport in graphene-like geometries, in the presence of spin-orbit couplings. Application of finite-size scaling and phenomenological renormalization techniques…
Solid-state spin defects hold great promise as building blocks for various quantum technologies. Embedding spin centers in $p$-$n$ diodes under reverse bias has proved to be a powerful strategy to narrow the optical linewidth and increase…
Spin-polarized scanning tunneling microscopy is identified as a suitable experimental technique to investigate the quantitative quality of Lieb-Robinson bounds on the signal velocity. The latest, most general bound is simplified and it is…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two…
Reliable low-latency gravitational wave parameter estimation is essential to target limited electromagnetic followup facilities toward astrophysically interesting and electromagnetically relevant sources of gravitational waves. In this…
The Spinning Effective One Body-Numerical Relativity (SEOBNR) series of gravitational wave approximants are among the best available for Advanced LIGO data analysis. Unfortunately, SEOBNR codes as they currently exist within LALSuite are…
We investigate the sensitivity of a recently proposed method for precision measurement [Phys. Rev. Lett. 106, 140502 (2011)], focusing on an implementation based on solid-state spin systems. The scheme amplifies a quantum sensor response to…
We propose a nuclear-spin-polarization protocol in a general evolution-and-measurement framework. The protocol works in a spin-star configuration, where the central spin is coupled to the surrounding bath (nuclear) spins by flip-flop…
Direct-drive is an important approach to achieving the ignition of inertial confinement fusion. To enhance implosion performance while keeping the risk of hydrodynamic instability at a low level, we have designed a procedure to optimize the…
Topology optimization has emerged as a powerful and increasingly relevant strategy for enhancing the flexibility and efficiency of power system operations. However, solving these problems is computationally demanding due to their…
It is well known that the association of parahydrogen (pH2) with an unsaturated molecule or a transient metalorganic complex can enhance the intensity of NMR signals; the effect is known as parahydrogen-induced polarization (PHIP). During…
This paper tackles the critical challenge of optimizing multi-modality trackers by effectively adapting pre-trained models for RGB data. Existing fine-tuning paradigms oscillate between excessive flexibility and over-restriction, both…
Shifted combinatorial optimization is a new nonlinear optimization framework which is a broad extension of standard combinatorial optimization, involving the choice of several feasible solutions at a time. This framework captures well…
We present a computationally efficient transferable single-band tight-binding model (SBTB) for spin polarized transport in heterostructures with an effort to capture the band structure effects. As an example, we apply it to study transport…