The Resonating-Valence-Bond Ground State of Li nanoclusters

Physical Review B 79, 35416 (2009)

The Resonating-Valence-Bond Ground State of Li nanoclusters

L. Spanu, D. Nissenbaum, C. Attaccalite, B. Barbiellini, A. Bansil

We have performed variational and di¤usion Quantum Monte Carlo simulations of Li cluster ground states using Resonating Valence Bond (RVB) guiding wave functions, and compared the results to those of standard Jastrow-Slater (JS) wave functions. Our results show a systematic improvement of the cohesive energy with the RVB ansatz. The RVB nature of the ground state is revealed by a significant occupation of virtual orbitals and by a corresponding nodal structure correction that captures a higher fraction of the correlation energy than standard JS wave functions.

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arxiv
http://arxiv.org/abs/0810.0680

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