The higher-order Douglas–Kroll transformation

DOI PDF 被引用文献33件
  • Takahito Nakajima
    Department of Applied Chemistry, Graduate School of Engineering, The University of Tokyo, Hongo, Tokyo, 113-8656, Japan
  • Kimihiko Hirao
    Department of Applied Chemistry, Graduate School of Engineering, The University of Tokyo, Hongo, Tokyo, 113-8656, Japan

書誌事項

公開日
2000-11-08
DOI
  • 10.1063/1.1316037
公開者
AIP Publishing

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説明

<jats:p>The higher-order Douglas–Kroll (DK) Hamiltonians in an external potential are explicitly derived. Application of an exponential-type unitary operator with the 2n+1 rule significantly simplifies the formulations of the high-order DK Hamiltonians. The third-order DK method has been implemented practically. Numerical results for one- and many-electron systems show that good accuracy can be obtained even with the DK Hamiltonian correct to third order in the external potential.</jats:p>

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