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physics.chem-ph2013★ 252 cited
An efficient implementation of two-component relativistic exact-decoupling methods for large molecules
Daoling Peng, Nils Middendorf, Florian Weigend +1
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relati…
physics.chem-ph2012★ 107 cited
Local Relativistic Exact Decoupling
Daoling Peng, Markus Reiher
We present a systematic hierarchy of approximations for {\it local} exact-decoupling of four-component quantum chemical Hamiltonians based on the Dirac equation. Our ansatz reaches…