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QTT Representation of the Hartree and Exchange Operators in Electronic Structure Calculations

Abstract 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 potentials are nearly independent of the one-dimension grid size n. Thus, paradoxically, the complexity of the grid-based evaluation of the Coulumb and exchange matrices becomes almost independent of the grid size, being regulated only by the structure of a molecular system. As a result, the grid approximation of the Hartree-Fock equation allows to gain the high resolution with a guaranteed accuracy.