A new range-separated hybrid functional exploiting local density approximations (LDA) for short-range electron-electron interaction and second-order Green's function theory (GF2) for long-range electron-electron interaction was used to calculate ionization potentials, electron affinities, fundamental band gaps, and potential energy surfaces, for a set of systems including atoms and molecules. We employed physically motivated, first-principles approach to find an optimal value of range-separation parameter for each system. This allowed us to obtain accurate molecular properties comparable and in many cases superior to that of respective methods LDA and GF2.

Molecular properties from range-separated LDA-GF2 hybrid functional

254th National Meeting (2017)

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