EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Method.

The extended charge equilibration (EQeq) scheme computes atomic partial charges using the experimentally measured ionization potentials and electron affinities of atoms. However, EQeq erroneously predicts constant (environment independent) charges for high-oxidation-state transition metals in amine-templated metal oxide (ATMO) compounds, contrary to the variation observed in iterative Hirshfeld (Hirshfeld-I) charges, bond-valence sum calculations, and formal oxidation state calculations. To fix this problem, we present a simple, noniterative empirical pairwise correction based on the Pauling bond-order/distance relationship, which we denote EQeq+C. We parametrized the corrections to reproduce the Hirshfeld-I charges of ATMO compounds and REPEAT charges of metal organic framework (MOF) compounds. The EQeq+C correction fixes the metal charge problem and significantly improves the partial atomic charges compared to EQeq. We demonstrate the transferability of the parametrization by applying it to a set of unrelated dipeptides. After an initial parametrization, the EQeq+C correction requires minimal computational overhead, making it suitable for treating large unit cell solids and performing large-scale computational materials screening.

Experimental demonstration of ultrafast all-fiber high-order photonic temporal differentiators.

We propose and demonstrate what we believe to be a new, simple, and compact all-fiber design for arbitrary-order ultrafast optical temporal differentiation. The proposed design allows us to implement any desired differentiation order using a maximum of two concatenated fiber gratings, both operating in transmission. A single specially apodized chirped fiber Bragg grating is required for implementing any even-order differentiator, whereas the immediately next odd-order differentiator can be implemented by concatenating a long-period fiber-grating first-order differentiator. Besides its simplicity, this scheme provides an optimized energetic efficiency. We experimentally demonstrate a set of high-order all-optical time differentiators (up to the fourth order) capable of accurately processing arbitrary optical waveforms with picosecond time features.

Picosecond linear optical pulse shapers based on integrated waveguide Bragg gratings.

We demonstrate a general linear pulse-shaping technique based on integrated III-V Bragg gratings (BGs). Such a technique allows for the synthesizing of complex waveforms with picosecond resolution using a compact single-waveguide design. This approach is experimentally demonstrated by fabricating and testing a series of integrated ultrafast optical pulse shapers based on BG geometries acting as time-domain code generators operating at 500 Gbits/s.