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arxiv: cond-mat/9806069 · v1 · submitted 1998-06-05 · ❄️ cond-mat

Hyper-sparsity of the density matrix in a wavelet representation

classification ❄️ cond-mat
keywords spacebasisdensityhyper-sparsitypropertiesreallocalizationmatrix
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O(N) methods are based on the decay properties of the density matrix in real space, an effect sometimes refered to as near-sightedness. We show, that in addition to this near-sightedness in real space there is also a near-sightedness in Fourier space. Using a basis set with good localization properties in both real and Fourier space such as wavelets, one can exploit both localization properties to obtain a density matrix which exhibits additional sparseness properties compared to the scenario where one has a basis set with real space localization only. We will call this additional sparsity hyper-sparsity. Taking advantage of this hyper-sparsity, it is possible to represent very large quantum mechanical systems in a highly compact way. This can be done both for insulating and metallic systems and for arbitrarily accurate basis sets. We expect that hyper-sparsity will pave the way for O(N) calculations of large systems requiring many basis functions per atom, such as Density Functional calculations.

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