Abstract
The variational and Green's function Monte Carlo (GFMC) methods can treat many interesting atomic and molecular problems. These methods can give chemical accuracy for up to 10 or so electrons. The various implementations of the GFMC method, including the domain Green's function method and the short-time approximation, are discussed. Results are presented for several representative atoms and molecules.
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Schmidt, K.E., Moskowitz, J.W. Monte Carlo calculations of atoms and molecules. J Stat Phys 43, 1027–1041 (1986). https://doi.org/10.1007/BF02628328
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DOI: https://doi.org/10.1007/BF02628328