Multi-determinant generalized Hartree-Fock wave functions in Monte Carlo calculations.
2017
The quantum Monte Carlo algorithm is arguably one of the most powerful computational many-body methods, enabling accurate calculation of many properties in interacting quantum systems. In the presence of the so-called sign problem, the algorithm typically relies on trial wave functions to eliminate the exponential decay of signal-to-noise ratio, usually at the expense of a bias in the result. The quality of the trial state therefore is critical for accurate simulations. In this work, benchmark results of the ground state auxiliary-field quantum Monte Carlo method are reported for the Hubbard model on several geometries. We demonstrate that when multi-determinant generalized Hartree-Fock states are used as trial wave functions, the systematic errors can be systematically reduced to a low level and the results compare favorably with the exact diagonalization data.
Keywords:
- Computational chemistry
- Quantum mechanics
- Monte Carlo method for photon transport
- Physics
- Dynamic Monte Carlo method
- Kinetic Monte Carlo
- Monte Carlo molecular modeling
- Hybrid Monte Carlo
- Quantum Monte Carlo
- Diffusion Monte Carlo
- Monte Carlo method in statistical physics
- Monte Carlo integration
- Monte Carlo method
- Statistical physics
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