分散補正
https://gyazo.com/9640c1d1684c635455e7b8f106f9a230
A major weakness of conventional density functional theory (and Hartree-Fock) is the lacking description of long-range correlation effects including London dispersion. London dispersion represents the attractive component of the van-der-Waals interaction and even though it is a rather weak interaction, its correct description can be crucial for many cases. This is specifically the case for non-covalent interactions and extended molecules. However, there are several well-established dispersion-corrections available to largely correct for this shortcoming. SCFの計算結果にdispersion correctionをプラスした結果が最終的なDFTの計算結果になる MBD
XDM
D3, D4 (Grimme)
DFTD3 のメインとなる項は以下の式で示すように、永久双極子と誘起双極子の相互作用からくる 𝑟−6 や永久双極子と誘起四重極子の相互作用からくる 𝑟−8 で表されるような２体相互作用の式となっています。 3体相互作用を考えることもある
damping function （減衰関数？）
Zero damping
BJ
https://gyazo.com/c22695caa31c0fd9aaafbcbaab38be83
ChatGPT. パラメータは適当
BJのほうが緩やかに減衰する