What is it about?
The accuracy of electronic structure calculation is fundamental to many area of research involving a quantum mechanical description of matter. In this work, we investigate a novel way to systematically improve the results of Quantum Monte Carlo simulations thanks to the automatic and deterministic construction of trial wave functions based on a selected CI.
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Why is it important?
Quantum Monte Carlo (QMC) simulations of fermionic matter rely on the concept of trial wave function which are approximations of the exact fermionic wave function. The closer the trial wave function is from the exact one, the better the results. Nevertheless, in the context of QMC the concept of how close is a trial wave function from the exact wave function is determined by the nodal structure (i.e regions where the function vanishes) which are a complicated mathematical object. In this work we manage to show that we can systematiaclly improve the nodal structure of the trial wave function through the deterministic construction of trial wave functions using the concept of selcted CI.
Perspectives
This publication was at the time the first report of the use of selected CI (which is an old idea in quantum chemistry) for QMC simulations. This publication has renewed the interest in the quantum chemistry community for the old idea of selected CI, which was almost forgotten in 2013. Also, this work made a link between two fields usually separated : real-space QMC and wave function theory, and we shown that one can take advantage from the best of this two approaches.
Emmanuel Giner
Read the Original
This page is a summary of: Using perturbatively selected configuration interaction in quantum Monte Carlo calculations, Canadian Journal of Chemistry, September 2013, Canadian Science Publishing,
DOI: 10.1139/cjc-2013-0017.
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