Full-CI Quantum Chemistry using the Density-Matrix Renormalization Group

S. Daul; I. Ciofini; C. Daul; Steven R. White

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arXiv · cond-mat/9912348

Full-CI Quantum Chemistry using the Density-Matrix Renormalization Group

S. Daul·I. Ciofini·C. Daul·Steven R. White

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Abstract

We describe how density-matrix renormalization group (DMRG) can be used to solve the full-CI problem in quantum chemistry. As an illustration of the potential of this method, we apply it to a paramagnetic molecule. In particular, we show the effect of various basis set, the scaling as the fourth power of the size of the problem, and compare the DMRG with other methods.

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S. Daul, I. Ciofini, C. Daul, Steven R. White. 1999-12-20. Full-CI Quantum Chemistry using the Density-Matrix Renormalization Group. https://arxiv.org/abs/cond-mat/9912348

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