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Strategies for high precision electronic Monte Carlo calculations

Markus Holzmann, Laboratoire de Physique Théorique de la Matière Condensée, Paris

16.01.2015 at 09:00 


Variational and fixed-node Quantum Monte Carlo are among the most precise calculations to obtain ground state properties of many-fermion systems and give access to quantify correlations. Based on the variational principle, the quality of different calculations can in principle be judged "intrinsically", e.g. without evoking experimental results. Of course, in practice, there are also several drawbacks and limitations.
I will discuss two of them, the fixed-node approximation and the thermodynamic limit extrapolation and show some strategies to reduce the bias due to the nodal error and the finite size of the simulation box. I will present benchmark results on simple model systems, such as the homogeneous electron gas, high pressure hydrogen, and liquid helium He3.

A 450 - Theresienstr. 37