Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 6: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - I

O 6.3: Vortrag

Montag, 20. März 2017, 11:00–11:15, GER 38

Time-evolution using full configuration interaction quantum Monte Carlo — •Kai Guther1, Werner Dobrautz1, Olle Gunnarsson1, and Ali Alavi1, 21Max-Planck Institute for Solid State Research, Stuttgart, Germany — 2University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom

We report on a new method to perform real-time quantum evolution of a fermionic system using the full configuration interaction quantum Monte Carlo method [1]. To stabilize the algorithm, a slow simultaneous imaginary-time evolution is performed, yielding properties for times slightly rotated into the complex plane.

We employ this technique to compute Green’s functions and therefore by means of analytic continuation also spectral weight functions. We demonstrate the applicability of the algorithm using the examples of the 2D-Hubbard model and the carbon dimer, showing that the algorithm can in principle be used as an Anderson solver for DMFT and is capable of obtaining photoemission spectra of ab-initio systems.

[1] G.H. Booth, A.J.W. Thom and A. Alavi, J. Chem. Phys. 131, 054106 (2009)

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