Ultracold atomic gases have several advantages over materials for systematically exploring fermionic quantum systems. In materials, strong interactions go hand in hand with increasing localization of ...
Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...
Density Functional Theory (or DFT, for short) is a potent methodology useful for the calculation of the molecular and electronic structure of atoms, molecules, clusters, and solids, both in gas phase ...
Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...
Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Exact determination of the electronic density of molecules and materials would provide ...
Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743 Jena, Germany Department of Chemical Engineering, Indian Institute of Science, Bengaluru, ...
They found that buckled arsenene possesses the right combination of stability, electronic structure, and catalytic activity ...
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