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Nonlinear nanostructured surfaces provide a paradigm shift in nonlinear optics with new ways to control and manipulate frequency conversion processes at the nanoscale, also offering novel opportunities for applications in photonics,…
In a recent Letter [Phys. Rev. Lett. 103, 097403 (2009)], we outlined a computational method to calculate the optical properties of structures with a spatially nonlocal dielectric function. In this Article, we detail the full method, and…
We introduce a formalism that describes the interaction of light with bifacial optical nanomaterials. They are artificial noncentrosymmetric materials in which counter-propagating waves behave differently. We derive electromagnetic material…
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
Recent decades have seen the discovery of numerous complex materials. At the root of the complexity underlying many of these materials lies a large number of possible contending atomic- and larger-scale configurations and the intricate…
Establishing the structure-property relationship in amorphous materials has been a long-term grand challenge due to the lack of a unified description of the degree of disorder. In this work, we develop SPRamNet, a neural network based…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…
Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…
Nonlinear optics is a rapidly growing field that has found a wide range of applications. A major limitation, however, is the demand of high power, especially for high-order nonlinearities. Here, by reconfiguring a multiple-scattering…
The general and practical inversion of diffraction data-producing a computer model correctly representing the material explored - is an important unsolved problem for disordered materials. Such modeling should proceed by using our full…
The role of inhomegeneity in determining the properties of correlated electron systems is poorly understood because of the dearth of structural probes of disorder at the nanoscale. Advances in both neutron and x-ray scattering…
Inspired by structural colors in avian species, various synthetic strategies have been developed to produce non-iridescent, saturated colors using nanoparticle assemblies. Mixtures of nanoparticles varying in particle chemistry (or complex…
Atomic-layer and two-dimensional (2D) materials have emerged as essential building blocks for next-generation quantum and semiconductor technologies, where atomic-scale control over light-matter interactions is critical. However, their…
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…
We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen…
Single fluorescent molecules, behaving as ideal electric dipole emitters, are powerful nanoscopic probes of complex optical fields. Here, this property is exploited to precisely map the polarization and vectorial structure of tightly…
Significant effort has been expended in the search for materials with ultra-fast nonlinear-optical susceptibilities, but most fall far below the fundamental limits. This work applies a theoretical materials development program that has…