Similarity transformation of the electronic Schrödinger equation via Jastrow factorisation

Abstract

By expressing the electronic wavefunction in an explicitly-correlated (Jastrow-factorised) form, a similarity-transformed effective Hamiltonian can be derived. The effective Hamiltonian is non-Hermitian and contains three-body interactions. The resulting ground-state eigenvalue problem can be solved projectively using a stochastic configuration-interaction formalism. Our approach permits use of highly flexible Jastrow functions, which we show to be effective in achieving extremely high accuracy, even with small basis sets. Results are presented for the total energies and ionisation potentials of the first-row atoms, achieving accuracy within a mH of the basis-set limit, using modest basis sets and computational effort.

arXiv comment6 pages, 1 figure

References in corpus (4)

• Jastrow correlation factor for atoms, molecules, and solids
• Linear-scaling and parallelizable algorithms for stochastic quantum chemistry
• Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via non-unitary similarity transformations
• Framework for constructing generic Jastrow correlation factors

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