Linear response formalism for the Douglas–Kroll–Hess approach to the Dirac–Kohn–Sham problem: First‐ and second‐order nuclear displacement derivatives of the energy
作者： Alexei V. Matveev , Vladimir A. Nasluzov , Notker Rösch
DOI: 10.1002/QUA.21501
关键词: Decoupling (cosmology) 、 Potential method 、 Hamiltonian (quantum mechanics) 、 Matrix representation 、 Quantum mechanics 、 Dirac equation 、 Scalar (mathematics) 、 Kohn–Sham equations 、 Chemistry 、 Quantum
摘要: Starting from a matrix representation of the modified Dirac equation, we offer an alternative approach to Douglas–Kroll–Hess (DKH) protocol, specifically for popular decoupling electronic and positronic degrees freedom second-order in potential. Then use that convenient analysis response properties. We discuss details linear quadratic DKH Hamiltonian geometric distortion encountered calculations first- derivatives energy. present implementation analytic force constants quasi-relativistic (scalar) model constructed by commonly used transformation second order nuclear potential only. demonstrate performance method comparison effective core method, using two isomers cluster Ir4 aqua complexes uranyl dication, UO(H2O)n (n = 3,…6) as examples. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem,
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