Fluorescence represents one of the most powerful tools for detection and structural characterization pathogenic protein aggregates, amyloid fibrils. The traditional approaches to identification quantification fibrils are based on monitoring fluorescence changes benzothiazole dye thioflavin T (ThT) absorbance azo Congo red (CR). In routine screening it is usually sufficient perform only ThT CR assays, but both them, when used separately, could give false results. Moreover, fibrillization...

Control and manipulation of electric current and, especially, its degree spin polarization (spin filtering) across single molecules are currently great interest in the field molecular spintronics. We explore one possible strategy based on modification nanojunction symmetry which can be realized, for example, by a mechanical strain. Such activate new orbitals were inactive before due to their orbital mismatch with electrode's conduction states. This result several important consequences such...

Modeling spin-wave (magnon) dynamics in novel materials is important to advance spintronics and spin-based quantum technologies. The interactions between magnons lattice vibrations (phonons) limit the length scale for magnon transport. However, quantifying these remains challenging. Here we show many-body calculations of magnon-phonon (mag-ph) coupling based on ab initio Bethe-Salpeter equation. We derive expressions mag-ph matrices compute them 2D ferromagnets, focusing hydrogenated...

The use of high-dimensional regression techniques from machine learning has significantly improved the quantitative accuracy interatomic potentials. Atomic simulations can now plausibly target predictions in a variety settings, which brought renewed interest robust means to quantify uncertainties on simulation results. In many practical encompassing both classical and large class potentials, dominant form uncertainty is currently not due lack training data but misspecification, namely...

The GW approximation to the electronic self-energy is now a well-recognized approach obtain electron quasiparticle energies of molecules and, in particular, their ionization potential and affinity. Though much faster than corresponding wavefunction methods, are still affected by slow convergence with respect basis completeness. This limitation hinders wider application approach. Here, we show that can reach complete set limit for cumbersome calculations solely based on fast preliminary an...

The electronic stopping power of a swift ion in matter can be obtained from ab initio calculations within time-dependent density functional theory. Most implementations rely today on plane-wave plus pseudopotential approach, but at the expense very cumbersome calculations. We show here that localized orbitals, especially with Gaussian-type are valuable alternative. These yield powers quantitative agreement results while maintaining computational burden is relatively low. positive possible...

Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions charge transport low fields. However, studies high-field electron remain elusive due to a lack accurate and broadly applicable methods. Here we develop an efficient approach solve real-time Boltzmann equation with both field term ab initio electron-phonon collisions. These simulations provide field-dependent distributions time domain,...

We report the ab initio prediction of a negative Barkas coefficient in lithium fluoride (LiF) insulator at low velocity (v<0.25 a.u., E_{kin}∼2 keV). The electronic stopping power protons LiF has been extensively studied both experimentally and theoretically because controversial threshold effect. While our time-dependent density-functional theory simulations confirm presence below which proton vanishes, calculations demonstrate that antiprotons do not experience such threshold. combination...

Interatomic potentials are essential to go beyond ab initio size limitations, but simulation results depend sensitively on potential parameters. Forward propagation of parameter variation is key for uncertainty quantification, whilst backpropagation has found application emerging inverse problems such as fine-tuning or targeted design. Here, the implicit derivative functions defined a fixed point used Taylor expand energy and structure atomic minima in parameters, evaluating terms via...

Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics materials. The real-time Boltzmann equation (rt-BTE), used conjunction with accurate interactions computed from first principles, has enabled reliable predictions coupled electron and lattice dynamics. However, timescales system sizes accessible this approach are still limited, two main challenges being different phonon cost computing collision integrals. As result, only few...

Nonequilibrium dynamics governed by electron-phonon (e-ph) interactions plays a key role in electronic devices and spectroscopies is central to understanding excitations materials. The real-time Boltzmann transport equation (rt-BTE) with collision processes computed from first principles can describe the coupled of electrons atomic vibrations (phonons). Yet, bottleneck these simulations calculation e-ph scattering integrals on dense momentum grids at each time step. Here we show data-driven...