Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 74: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials VII (joint session O/TT/MM/DS/CPP)

CPP 74.1: Hauptvortrag

Donnerstag, 15. März 2018, 15:00–15:45, HL 001

Recent developments in FCIQMC: real-time propagation and improved convergence with walker number — •Ali Alavi — Max Planck Institute for Solid State Research, Stuttgart, Germany

The Full Configuration Interaction QMC method samples Slater determinants using an imaginary-time propagation of walkers, and can yield essentially exact ground- and excited states energies and wavefunctions for Fermionic systems. Recently we have extended this methodology to real-time propagation, enabling the calculation of spectral functions along the real-frequency axis. This method will be described in the talk, together with representative examples from molecular and lattice models. We will also describe a second development in the FCIQMC methodology which substantially improves the rate of convergence of the ground-state technique with respect to the number of walkers. With the new method, we can compute essentially the exact ground state energy of the benzene molecule, correlating 30 electrons (the entire valence) in the full set of 108 orbitals of a VDZ basis. Perspectives of the new methods will be discussed.