A time-dependent formulation of multi-reference perturbation theory

Abstract

We discuss the time-dependent formulation of perturbation theory in the context of the interacting zeroth-order Hamiltonians that appear in multi-reference situations. As an example, we present a time-dependent formulation and implementation of second-order n-electron valence perturbation theory. The resulting t-NEVPT2 method yields the fully uncontracted n-electron valence perturbation wavefunction and energy, but has a lower computational scaling than the usual contracted variants, and also avoids the construction of high-order density matrices and the diagonalization of metrics. We present results of t-NEVPT2 for the water, nitrogen, carbon, and chromium molecules, and outline directions for the future.

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• The density matrix renormalization group for ab initio quantum chemistry
• A canonical transformation theory from extended normal ordering
• A driven similarity renormalization group approach to quantum many-body problems
• A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states
• An Auxiliary-Field Quantum Monte Carlo Study of the Chromium Dimer

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