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Quantum Monte Carlo method using phase-free random walks with Slater determinants

Shiwei Zhang·Henry Krakauer
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Abstract

We develop a quantum Monte Carlo method for many fermions that allows the use of any one-particle basis. It projects out the ground state by random walks in the space of Slater determinants. An approximate approach is formulated to control the phase problem with a trial wave function $|Ψ_T>$. Using plane-wave basis and non-local pseudopotentials, we apply the method to Si atom, dimer, and 2, 16, 54 atom (216 electrons) bulk supercells. Single Slater determinant wave functions from density functional theory calculations were used as $|Ψ_T>$ with no additional optimization. The calculated binding energy of Si2 and cohesive energy of bulk Si are in excellent agreement with experiments and are comparable to the best existing theoretical results.

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Shiwei Zhang, Henry Krakauer. 2002-08-16. Quantum Monte Carlo method using phase-free random walks with Slater determinants. https://doi.org/10.1103/physrevlett.90.136401

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