The calculation speed of the ab initio fragment molecular orbital (FMO) method can and must be increased by applying approximations to the environmental electrostatic potential (ESP) and the dimer electrostatic potential (dimer-es). These approximations were previously implemented by introducing the Cholesky decomposition with adaptive metric (CDAM) method to the FMO (Okiyama et al., Chem. Phys. Lett. 2010, 490, 84). In this study, a distributed memory algorithm of CDAM was introduced to reduce the necessary memory size. The improved version of CDAM was applied to the ESP approximation and was shown to give sufficiently precise energy values while halving the calculation time.
- ESP approximation
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