New insights into the 1D carbon chain through the RPA

Benjamin Ramberger; Kresse Georg

doi:10.1039/d0cp06607a

New insights into the 1D carbon chain through the RPA

Physical Chemistry Chemical Physics 23(9): 5254-5260

Article 2021 English

Abstract

1 min read

Using correlated wave function based methods, the modeling of promising new materials is elevated to a new level. For the first time, a realistic phonon dispersion relation is predicted for the infinite linear carbon chain.

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New insights into the 1D carbon chain through the RPA

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