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The role of scalable high-performance workflows and flexible workflow management systems that can support multiple simulations will continue to increase in importance. For example, with the end of Dennard scaling, there is a need to…
Strong electronic correlations pose one of the biggest challenges to solid state theory. We review recently developed methods that address this problem by starting with the local, eminently important correlations of dynamical mean field…
Important recent advances in transmission electron microscopy instrumentation and capabilities have made it indispensable for atomic-scale materials characterization. At the same time, the availability of two-dimensional materials has…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
Mechanical meta-materials are solids whose geometric structure results in exotic nonlinear behaviors that are not typically achievable via homogeneous materials. We show how to drastically expand the design space of a class of mechanical…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
Problems of flexible mechanical metamaterials, and highly deformable porous solids in general, are rich and complex due to nonlinear mechanics and nontrivial geometrical effects. While numeric approaches are successful, analytic tools and…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
The correlated behavior of electrons determines the structure and optical properties of molecules, semiconductor and other systems. Valuable information on these correlations is provided by measuring the response to femtosecond laser…
Lattice structures have great potential for several application fields ranging from medical and tissue engineering to aeronautical one. Their development is further speeded up by the continuing advances in additive manufacturing…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
Soft materials, such as colloidal suspensions, polymer solutions, and biological systems, are typically multicomponent mixtures of macromolecules and simpler components (e.g., microions, monomers, solvent) that can assemble into complex…
Thermoelectric materials, which can convert waste heat into electricity or act as solid-state Peltier coolers, are emerging as key technologies to address global energy shortages and environmental sustainability. However, discovering…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…
One of the most important and complicated problems in modern industry is to obtaining materials with the required chemical composition, structure and mechanical and physical properties. Solving this problem involves great deal of time and…
Functional aspects as well as the influence of integration technology on the system behavior have to be considered in the 3D integration design process of micro systems. Therefore, information from different physical domains has to be…
Electromagnetic (EM) composites have stimulated tremendous fundamental and practical interests owing to their flexible electromagnetic properties and extensive potential engineering applications. Hence, it is necessary to systematically…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
This article surveys the physics of systems proximate to Mott insulators, and presents a classification using conventional and topological order parameters. This classification offers a valuable perspective on a variety of conducting…