Current status and challenges of explicitly correlated electronic structure theory
Seiichiro L. Ten-no
Graduate School of System Informatics, Kobe University, Kobe, Japan
Lundi 16 Janvier 2023, 11h00
Since an r12-dependent wavefunction was first employed by Hylleraas for the He atom [1], numerous attempts have been made for constructing practical explicitly correlated methods, e.g. correlated Gaussian and transcorrelated approaches. F12 theory established in the 2000s which inherits the R12 technology [2, 3] arguably provides the most accurate and efficient ansatz exploiting the cusp conditions (SP-ansatz) in conjunction with the short-range exponential (Slater-type) correlation factor. Rapid progress of F12 has significantly extended the application range of explicitly correlated theory, offering potential wavefunction treatments of complex systems [4]. My talk will survey explicitly correlated electronic structure approaches and indicate some future challenges.
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References :
[1] E. A. Hylleraas, Z. Phys. 1929, 54, 347.
[2] W. Klopper, F. R. Manby, S. Ten-no, and E. F. Valeev, Int. Rev. Phys. Chem. 2006, 25, 427.
[3] S. Ten-no, and J. Noga, WIREs Comput. Mol. Sci. 2012, 2, 114.
[4] A. Grüneis, S. Hirata, Y.-y. Ohnishi, and S. Ten-no, J. Chem. Phys. 2017, 146, 080901.