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We introduce a new theoretical and computational framework for treating molecular quantum mechanics without the Born–Oppenheimer approximation. The molecular wavefunction is represented in a tensor-product space of electronic and vibrational basis functions, with electronic basis chosen to reproduce the mean-field electronic structure at all geometries. We show how to transform the Hamiltonian to a fully second-quantized form with creation/annihilation operators for electronic and vibrational quantum particles, paving the way for polynomial-scaling approximations to the tensor-product space formalism. In addition, we make a proof-of-principle application of the new Ansatz to the vibronic spectrum of C2.
FingerprintDive into the research topics of 'Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing'. Together they form a unique fingerprint.
- 1 Finished
Manby, F. R.
1/05/18 → 30/04/22