For accurate calculation of molecular properties, especially those involving heavy atoms, it is important to account for the effects of special relativity. Most existing codes that perform such calculations are limited by basis set error or are applicable only to a small subset of molecules. This work uses an adaptive multiwavelet basis to provide a fully-numerical approach to this problem that improves the accuracy, scaling, and applicability of these calculations. In this talk I will describe the multiwavelet approach to solving the Dirac equation in the Dirac-Hartree-Fock approximation, which includes utilizing the matrix Green's function for the free particle Dirac equation. This approach results in the first fully-numerical code capable of treating general polyatomic molecules. I will present results of ground-state energy calculations of several atoms and molecules. Alongside these will be a discussion of the accuracy and scaling in comparison with established methods.

Relativistic quantum chemistry in an adaptive multiwavelet basis

256th National Meeting (2018)

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