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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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Multilayer multiconfiguration time-dependent Hartree theory in second quantization representation
Haobin Wang
New Mexico State University
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Abstract:
A new theory is proposed to accurately simulate quantum dynamics in systems of identical particles. It is based on the second quantization formalism of many-body quantum theory, in which the Fock space is represented by occupation number states. Within this representation the overall Fock space can be formally decomposed into smaller subspaces, and the wavefunction can be expressed as a multilayer multiconfiguration Hartree expansion involving sub-vectors in these subspaces. The theory unifies the multilayer multiconfiguration time-dependent Hartree theory for both distinguishable and indistinguishable particles. Specific formulations are given for systems of identical fermions, bosons, and combinations thereof. Practical implementations are discussed, especially for the case of fermions, to include the operator algebra that enforces the symmetry of identical particles. |
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