The GW-Method in Quantum Chemistry context: Theory, Implementation, and Benchmarks
(2011) 14th International Density Functional Theory Conference — Location: Athens, Greece (29.September.2011)
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- Abstract
- In this contribution we describe our G0W0 implementation in the quantum chemistry package TURBOMOLE. In contrast to many other implementations we use a spectral representation of the response function enabling the analytic evaluation of energy integrals and derivatives. The four center integrals occurring in the expressions for the matrix elements of the self-energy are evaluated using the Resolution of the Identity (RI) method. The implementation is tested using a typical set of molecules (including e.g.: H2 – Cs2, methane – propane, benzene – naphacene, SF4, SiH4, Au4. We confirm that using G0W0 the deviation with experimental ionization energies is decreased by an order of magnitude, with respect to the single particle energy levels of DFT using GGA or hybrid functionals [PRB 81, 085103 (2010)]. Moreover, we see that the dependence of the G0W0 results on the functional of the underlying DFT calculation is minor. Current activities are focused on partial self-consistency, i.e. GW0. Future plans include the implementations needed for open shell, spin polarized, systems, symmetry and optical excitation spectra using the Bethe Salpeter equation.
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van Setten, M. (2011). The GW-Method in Quantum Chemistry context: Theory, Implementation, and Benchmarks. 14th International Density Functional Theory Conference, Athens, Greece. https://hdl.handle.net/2078.5/181108