Many-electron dynamics in molecules by B-spline algebraic diagrammatic construction method

Theoretical description of many-electron dynamics induced by attosecond or few-femtosecond laser pulses is one of the key challenges of the present-day AMO physics. Recently, we have developed a new first-principles computational technique that holds high promise for solving this problem, B-spline algebraic diagrammatic construction (ADC). This method is based on the many-body Green's function approach to electron-electron interaction and the efficient B-spline single-electron basis. The method has been applied successfully to atoms (He, Ne, etc.) and small molecules (e.g. CO2), providing valuable insight into dynamics of high-order harmonic generation (HHG) and attosecond electron hole dynamics in these systems, but needs further development before it can be applied to the polyatomic molecules of interest, such as glycine. In the course of the present PhD research, we will explore using modifications of the B-spline single-electron basis, such as hybrid B-spline/Gaussian basis and multi-centre B-spline basis for accurate and efficient description of many-electron dynamics in multi-centre systems within the B-spline ADC. We will apply the modified technique to full modelling of a variety of attosecond pump-probe spectroscopies of hole migration, including the ones developed by our group, such as single-photon laser-enable Auger spectroscopy and HHG spectroscopy of correlation-driven hole dynamics.