Essays about: "Omar Ghulam Ahmed Malik"

Found 1 essay containing the words Omar Ghulam Ahmed Malik.

  1. 1. Accelerated Density Matrix Iterations Using Eigenvalue Gaps

    University essay from Uppsala universitet/Institutionen för informationsteknologi

    Author : Omar Ghulam Ahmed Malik; [2022]
    Keywords : ;

    Abstract : Density and Fock matrices play a significant role in electronic structure calculations, and there exist several methods to compute the density matrix from a given Fock matrix. One such method isdensity matrix purification, in which the eigenspectrum of the Fock matrix is scaled into the [0,1]interval and the Fock matrix is afterwards iterated with a sequence of polynomials that push theeigenvalues towards 1 and 0. READ MORE