Going Beyond Conventional Functionals with Scaling Corrections and Pairing Fluctuations in DFT

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:yaoyao0313
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Density functional theory of electronic structure is widely and successfully used in simulations throughout engineering and sciences.However,there are major failures for many predicted properties.These errors are in the approximate functionals and can be characterized and understood through the perspective of fractional charges and fractional spins.The fractional perspectives offer a possible pathway forward.
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