Efficient simulations of Hartree-Fock equations by an accelerated gradient descent method.

We develop convergence acceleration procedures that enable a gradient descent-type iteration method to efficiently simulate Hartree-Fock equations for many particles interacting both with each other and with an external potential. Our development focuses on three aspects: (i) optimization of a parameter in the preconditioning operator; (ii) adoption of a technique that eliminates the slowest-decaying mode to the case of many equations (describing many particles); and (iii) a novel extension of the above technique that allows one to eliminate multiple modes simultaneously. We illustrate performance of the numerical method for the two-dimensional model of the first layer of helium atoms above a graphene sheet.

Toward determining amyloid fibril structures using experimental constraints from Raman spectroscopy.

We present structural models for three different amyloid fibril polymorphs prepared from amylin20-29 (sequence SNNFGAILSS) and amyloid-β25-35 (Aβ25-35) (sequence GSNKGAIIGLM) peptides. These models are based on the amide C=O bond and Ramachandran ψ-dihedral angle data from Raman spectroscopy, which were used as structural constraints to guide molecular dynamics (MD) simulations. The resulting structural models indicate that the basic structural motif of amylin20-29 and Aβ25-35 fibrils is extended β-strands.

Spinodal de-wetting of light liquids on graphene.

We demonstrate theoretically the possibility of spinodal de-wetting in heterostructures made of light-atom liquids (hydrogen, helium, and nitrogen) deposited on suspended graphene. Extending our theory of film growth on two-dimensional (2D) materials to include analysis of surface instabilities via the hydrodynamic Cahn-Hilliard-type equation, we characterize in detail the spatial and temporal scales of the resulting spinodal de-wetting patterns. Both linear stability analysis and direct numerical simulations of the surface hydrodynamics show micron-sized (generally material dependent) patterns of 'dry' regions.

All-optical regenerator of multi-channel signals.

One of the main reasons why nonlinear-optical signal processing (regeneration, logic, etc.) has not yet become a practical alternative to electronic processing is that the all-optical elements with nonlinear input-output relationship have remained inherently single-channel devices (just like their electronic counterparts) and, hence, cannot fully utilise the parallel processing potential of optical fibres and amplifiers. The nonlinear input-output transfer function requires strong optical nonlinearity, e.

NALM-based, phase-preserving 2R regenerator of high-duty-cycle pulses.

We explore the potential of the nonlinear amplifying loop mirror (NALM)-based phase-preserving 2R (reamplification and reshaping) regenerator for simultaneous regeneration of multiple wavelength-division-multiplexed (WDM) channels. While not considering nonlinear multi-channel propagation, we address two issues of the phase-preserving NALM that appear to us as the major obstacles in adopting it for realistic WDM applications: a high operating power and a detrimental effect of non-small (33% - 50%) pulse duty cycles. After thorough optimization, we find a new operating regime of this regenerator with the non-small duty-cycle capability and approximately an order of magnitude reduction of the required operating power.