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QTT Representation of the Hartree and Exchange Operators in Electronic Structure Calculations
2011
Computational Methods in Applied Mathematics
In this paper, the tensor-structured numerical evaluation of the Coulomb and exchange operators in the Hartree-Fock equation is supplemented by the usage of recent quantized-TT (QTT) formats. It leads to O(log n) complexity at computationally extensive stages in the rank-structured calculation with the respective 3D Hartree and exchange potentials discretized on large n × n × n Cartesian grids. The numerical examples for some volumetric organic molecules confirm that the QTT ranks of these
doi:10.2478/cmam-2011-0018
fatcat:hc6iy7knobhhvapz4nrhrrdqkm