Circularly polarized antenna for coherent manipulation of NV-centers in diamond

Dielectric resonator antenna with circular polarization of microwave magnetic field for efficient, coherent and uniform spin manipulation at nitrogen-vacancy centers in diamond is discussed. The results of numerical simulations of the microwave magnetic field generated by the antenna are reported and analyzed. The uniform magnetic field with circular polarization is obtained inside the antenna. Using the simulated amplitude of the magnetic field inside the antenna the Rabi frequency is estimated. The Rabi frequency of 41 MHz with inhomogeneity less then 1 % for the diamond volume of 3 mm3 is demonstrated under 10 W of input microwave power.This work was supported by the Russian Science Foundation (Grant 16-19-10367)

Emission rate studying through nanodiamonds with embedded nitrogen vacancy centers

High-refractive index nanoparticles, including diamond nanoparticles, can exhibit strong optical resonances, whose spectral position depends on particle size and shape. In this work we demonstrate that these resonances can be used to control the emission of active defects within the particles. We present the theoretical concept of an active dielectric nanoantenna, and study the dependence of the radiation properties on the position of the defect within the particle, as well as on particle size.This work was supported by the Ministry of Education and Science of Russian Federation (Project 2.2267.2017/4.6) and Russian Foundation for Basic Research (Grant No. 18-37- 00384, 16- 29- 05317)

Light-Emitting Halide Perovskite Nanoantennas

Nanoantennas made of high-index dielectrics with low losses in visible and infrared frequency ranges have emerged as a novel platform for advanced nanophotonic devices. On the other hand, halide perovskites are known to possess high refractive index, and they support excitons at room temperature with high binding energies and quantum yield of luminescence that makes them very attractive for all-dielectric resonant nanophotonics. Here we employ halide perovskites to create light-emitting nanoantennas with enhanced photoluminescence due to the coupling of their excitons to dipolar and multipolar Mie resonances. We demonstrate that the halide perovskite nanoantennas can emit light in the range of 530-770 nm depending on their composition. We employ a simple technique based on laser ablation of thin films prepared by wet-chemistry methods as a novel cost-effective approach for the fabrication of resonant perovskite nanostructures.This work was supported by the Ministry of Education and Science of the Russian Federation (Project 14.Y26.31.0010 for optical measurements), Russian Science Foundation (Project 17-73-20336 for calculations), and the Australian Research Counci

Systemic Administration of Polyelectrolyte Microcapsules: Where Do They Accumulate and When? In Vivo and Ex Vivo Study

This work was supported by the Government of the Russian Federation (grant 14.Z50.31.0004 to support scientific research projects implemented under the supervision of leading scientists at Russian Institutions and Russian Institutions of Higher Education)

Nanoscale Generation of White Light for Ultrabroadband Nanospectroscopy

Achieving efficient localization of white light at the nanoscale is a major challenge due to the diffraction limit, and nanoscale emitters generating light with a broadband spectrum require complicated engineering. Here we suggest a simple, yet highly efficient, nanoscale white-light source based on a hybrid Si/Au nanoparticle with ultrabroadband (1.3-3.4 eV) spectral characteristics. We incorporate this novel source into a scanning-probe microscope and observe broadband spectrum of photoluminescence that allows fast mapping of local optical response of advanced nanophotonic structures with submicron resolution, thus realizing ultrabroadband near-field nanospectroscopy.The work was partially supported by the Russian Science Foundation (Grant 17-19-01532 for nanoparticles fabrication), the Ministry of Education and Science of Russian Federation (Project 14.Y26.31.0010 for optical measurements), the Australian Research Council, and A*STAR SERC Pharos program, Grant 152 73 00025 (Singapore)

Network Geometry and Complexity

(28 pages, 11 figures)Higher order networks are able to characterize data as different as functional brain networks, protein interaction networks and social networks beyond the framework of pairwise interactions. Most notably higher order networks include simplicial complexes formed not only by nodes and links but also by triangles, tetrahedra, etc. More in general, higher-order networks can be cell-complexes formed by gluing convex polytopes along their faces. Interestingly, higher order networks have a natural geometric interpretation and therefore constitute a natural way to explore the discrete network geometry of complex networks. Here we investigate the rich interplay between emergent network geometry of higher order networks and their complexity in the framework of a non-equilibrium model called Network Geometry with Flavor. This model, originally proposed for capturing the evolution of simplicial complexes, is here extended to cell-complexes formed by subsequently gluing different copies of an arbitrary regular polytope. We reveal the interplay between complexity and geometry of the higher order networks generated by the model by studying the emergent community structure and the degree distribution as a function of the regular polytope forming its building blocks. Additionally, we discuss the underlying hyperbolic nature of the emergent geometry and we relate the spectral dimension of the higher-order network to the dimension and nature of its building blocks

Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube

Northern Eurasia Future Initiative (NEFI): facing the challenges and pathways of global change in the 21st century

During the past several decades, the Earth system has changed significantly, especially across Northern Eurasia. Changes in the socio-economic conditions of the larger countries in the region have also resulted in a variety of regional environmental changes that can have global consequences. The Northern Eurasia Future Initiative (NEFI) has been designed as an essential continuation of the Northern Eurasia Earth Science Partnership Initiative (NEESPI), which was launched in 2004. NEESPI sought to elucidate all aspects of ongoing environmental change, to inform societies and, thus, to better prepare societies for future developments. A key principle of NEFI is that these developments must now be secured through science-based strategies co-designed with regional decision makers to lead their societies to prosperity in the face of environmental and institutional challenges. NEESPI scientific research, data, and models have created a solid knowledge base to support the NEFI program. This paper presents the NEFI research vision consensus based on that knowledge. It provides the reader with samples of recent accomplishments in regional studies and formulates new NEFI science questions. To address these questions, nine research foci are identified and their selections are briefly justified. These foci include: warming of the Arctic; changing frequency, pattern, and intensity of extreme and inclement environmental conditions; retreat of the cryosphere; changes in terrestrial water cycles; changes in the biosphere; pressures on land-use; changes in infrastructure; societal actions in response to environmental change; and quantification of Northern Eurasia's role in the global Earth system. Powerful feedbacks between the Earth and human systems in Northern Eurasia (e.g., mega-fires, droughts, depletion of the cryosphere essential for water supply, retreat of sea ice) result from past and current human activities (e.g., large scale water withdrawals, land use and governance change) and potentially restrict or provide new opportunities for future human activities. Therefore, we propose that Integrated Assessment Models are needed as the final stage of global change assessment. The overarching goal of this NEFI modeling effort will enable evaluation of economic decisions in response to changing environmental conditions and justification of mitigation and adaptation efforts

Software for the frontiers of quantum chemistry:An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design