The higher-order Douglas–Kroll transformation
作者： Takahito Nakajima , Kimihiko Hirao
DOI: 10.1063/1.1316037
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摘要: The higher-order Douglas–Kroll (DK) Hamiltonians in an external potential are explicitly derived. Application of exponential-type unitary operator with the 2n+1 rule significantly simplifies formulations high-order DK Hamiltonians. third-order method has been implemented practically. Numerical results for one- and many-electron systems show that good accuracy can be obtained even Hamiltonian correct to third order potential.
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