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Quantum-Classical Modeling of Chemical Phenomena
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Quantum-Classical Modeling of Chemical Phenomena
CSIC Building (#406),
Seminar Room 4122.
Directions: home.cscamm.umd.edu/directions
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Nuclear-electronic orbital approach: Explicit electron-proton correlation and multicomponent density functional theory
Sharon Hammes-Schiffer
Penn State University
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Abstract:
Recent advances in the development of the nuclear-electronic orbital (NEO) approach will be presented. In this approach, selected nuclei are treated quantum mechanically on the same level as the electrons with molecular orbital techniques. For hydrogen transfer and hydrogen bonding systems, typically the hydrogen nuclei and all electrons are treated quantum mechanically. Electron-proton dynamical correlation is highly significant because of the attractive electrostatic interaction between the electron and the proton. An explicitly correlated Hartree-Fock scheme has been formulated to incorporate explicit electron-proton correlation directly into the variational self-consistent-field framework with Gaussian-type geminal functions. A multicomponent density functional theory has also been formulated by developing electron-proton functionals based on the explicitly correlated electron-proton pair density. Initial applications illustrate that these new methods significantly improve the description of the nuclear densities, thereby leading to more accurate calculations of molecular properties such as geometries and frequencies. This approach also provides fundamental insight into the coupling between electronic and nuclear motions. |
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