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Using explicit correlation with FCIQMC

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Thesis Seminar

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method determines the ground state solution of the electronic Schrödinger equation stochastically by simulating a population of walkers in a space of Slater determinants that is constructed from a finite orbital basis set (OBS). Within the given OBS , the FCIQMC method has proved to provide near-exact solutions. However, due to computational limitations, the size of the OBS is necessarily restricted, and therefore, the FCIQMC method suffers from the basis set incompleteness error. This error can be reduced efficiently by combining FCIQMC with explicitly correlated methods, such as the canonical transcorrelated theory and R12 techniques.

This talk is part of the Extra Theoretical Chemistry Seminars series.

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