Systematic construction of density functionals based on matrix product state computations
New Journal Of Physics 18 , 083039 (2016)
Systematic construction of density functionals based on matrix product state computations
We propose a systematic procedure for the approximation of density functionals in density functional theory that co sists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz whose non-locality can be increased systematically. Second, we present a fitting strategy that is based on systematically increasing a reasonably chosen set of training densities.Weinvestigate our procedure in the context of strongly correlated fermions on a onedimensional lattice in which we compute accurate training densities with the help of matrix product states. Focusing on the exchange-correlation energy, we demonstrate how an efficient approximation can be found that includes and systematically improves beyond the local density approximation. Importantly, this systematic improvement is shown for target densities that are quite different from the training densities.
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- http://dx.doi.org/10.1088/1367-2630/18/8/083039
- Notes
- ML is very grateful to NeepaTMaitra and Garnet K-LChan for discussions.He acknowledges funding by the EU through SIQS grant (FP7 600645) and the DFG(NIMcluster of excellence).He also thanks the Pedro Pascual Benasque Center for Science (CCBPP),where he carried out part of thiswork.AR acknowledges financial support fromthe European Research Council (ERC-2010-AdG-267374), Spanish grant (FIS2013-46159-C3-1-P),Grupos Consolidados (IT578-13).