2023
DOI: 10.1007/978-981-99-0260-6_11
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Approach of Electronic Structure Calculations to Crystal

Abstract: Nowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However, theoretical studies of those systems based on electronic structure theories have been limited. Although density functional theory (DFT) calculations using generalized gradient approximation type functional under periodic boundary condition is effective for such theoretical studies, we need some improvements for calculating the dispersion interaction and the excite… Show more

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