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COMPUTATIONAL CHEMISTRY

Application of wavefunction methods to metals

The accurate determination of correlation energy is a challenging task in many-electron quantum chemistry calculations, especially for metals. A recent work proposes an efficient scheme to speed up the calculation of correlation energy, reducing the computational time by up to two orders of magnitude.

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Fig. 1: Schematic of the structure factor-based twist angle CCSD for solid calculations.

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Correspondence to Jianwei Sun.

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Sun, J. Application of wavefunction methods to metals. Nat Comput Sci 1, 780–781 (2021). https://doi.org/10.1038/s43588-021-00175-z

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