New Transcorrelated Method Improving the Feasibility of Explicitly Correlated Calculations

International Journal of Molecular Sciences

Seiichiro Ten-no¹ 

[1] Graduate School of Human Informatics, Nagoya University, Chikusa-ku Nagoya 464-8601 Japan E-mail:

关键词: Coulomb hole;    correlation factor;    transcorrelated Hamiltonian;    resolution of identity;    spherically symmetric geminal;   

DOI  :  10.3390/i3050459

来源: mdpi

【 摘 要 】

We recently developed an explicitly correlated method using the transcorrelated Hamiltonian, which is preliminarily parameterized in such a way that the Coulomb repulsion is compensated at short inter-electronic distances. The extra part of the effective Hamiltonian features short-ranged, size-consistent, and state-universal. The localized and frozen nature of the correlation factor makes the enormous three-body interaction less important and enables us to bypass the complex nonlinear optimization. We review the basic strategy of the method mainly focusing on the applications to single-reference many electron theories using modified Møller-Plesset partitioning and biorthogonal orbitals. Benchmark calculations are performed for 10-electron systems with a series of basis sets.

【 授权许可】

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