Abstract
Quantum simulations, successful for simple systems, remain difficult for atoms with core electrons. We discuss the possibility of replacing core electrons by a local yet angular-momentum dependent pseudo-Hamiltonian where momentum operators appear only to the second power, as required by fixed-node Quantum Monte Carlo. We describe two ways of constructing it from norm-conserving local-density atoms: a simpler approach, which works for s — p atoms, and a more sophisticated one, based on a simulated-annealing technique, which fixes s, p and d states. The use of this new pseudo-Hamiltonian in Green’s Function Monte Carlo (both fixed-node and release-node) gives accurate electron affinities, ionization and binding energies for second-row atoms and diatomics. This opens the way to quantum simulations of many condensed-matter systems.KeywordsPartial WaveTrial FunctionQuantum Monte CarloAtomic Ground StateQuantum Monte Carlo SimulationThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
Published Version
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