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 ...
In a significant stride towards sustainable energy solutions, a team of international researchers has uncovered the effects of pressure on the properties of tin-based halide perovskites, potentially ...
When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...
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