Identification of cathode materials for lithium batteries guided by first-principles calculations. Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides. The high-throughput highway to computational materials design. Opportunities and challenges for first-principles materials design and applications to Li battery materials. De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities. Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling. Computationally-guided synthesis of the 8-ring Zeolite AEI. Synthesis of a specified, silica molecular sieve by using computationally predicted organic structure-directing agents. Large-scale screening of hypothetical metal–organic frameworks. From the computer to the laboratory: materials discovery and design using first-principles calculations. Towards computational materials design: the impact of density functional theory on materials research. This paper described the Kohn–Sham theorems that paved the way for practical implementations of density functional theory. Self-consistent equations including exchange and correlation effects. This study established the theoretical basis of density functional theory. Quantum Monte Carlo simulations of solids. An undulatory theory of the mechanics of atoms and molecules. Quantum mechanics of many-electron systems. Thus, these examples represent a first glimpse of what may become a routine and integral step in materials discovery.ĭirac, P. In the future, we expect that the accuracy of DFT-based methods will continue to improve and that growth in computing power will enable millions of materials to be virtually screened for specific applications. The attributes and limitations of DFT for the computational design of materials for lithium-ion batteries, hydrogen production and storage materials, superconductors, photovoltaics and thermoelectric materials are discussed. In this Review, we highlight DFT studies predicting energy-related materials that were subsequently confirmed experimentally. In some cases, this is achievable using density functional theory (DFT). The fundamental laws that govern the behaviour of electrons have the possibility, at the other end of the scale, to predict the performance of a material for a targeted application. In the search for new functional materials, quantum mechanics is an exciting starting point.
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