Abstract

Linear scaling in quantum Monte Carlo

Arne Luechow
University of Duesseldorf
Chemistry

Using the quantum Monte Carlo (QMC) method, it is possible to solve numerically the electronic many-body problem of molecules
or molecular aggregates. In this method, the time-dependent
Schroedinger equation is transformed into a diffusion equation,
and the corresponding diffusion process is simulated on the
computer. In this way, the electron correlation is described
explicitly.
Because of the direct quantum simulation the QMC method is very accurate but also very demanding in terms of cpu time. The computational effort is due to the calculation of the local energy along the diffusion trajectory. In this talk, it is discussed how linear scaling can be achieved in the time determining parts of the algorithm.