Beyond the Born-Oppenheimer approximation with quantum Monte Carlo methods [electronic resource]
Here, we develop tools that enable the study of non-adiabatic effects with variational and diffusion Monte Carlo methods. We propose a highly accurate wave function ansatz for electron-ion systems that can involve a combination of both fixed and quantum ions. We explicitly calculate the ground state...
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| Format: | Electronic eBook |
| Language: | English |
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Oak Ridge, Tenn. : Oak Ridge, Tenn. :
Oak Ridge National Laboratory ; Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2014.
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