Essays about: "William Samuelsson"

Found 1 essay containing the words William Samuelsson.

  1. 1. A C++ Matrix library for computing the Gateaux derivative of the Fermi-Dirac operator

    University essay from Uppsala universitet/Avdelningen för beräkningsvetenskap

    Author : William Samuelsson; [2023]
    Keywords : C ; Quantum Chemistry; Matrix functions;

    Abstract : Computing the Fermi-Dirac operator is done through recursive polynomial expansions, using the SP2 and SP2 Acc algorithms. The Gateaux derivative is computed for both schemes by mapping the zeroth and first order matrices onto a block upper triangular matrix, which is implemented in Python using Numpy arrays to store full matrices and in C++ by first constructing a basic matrix library to use as blocks in a later created block upper triangular matrix library which only directly references two blocks in a 2 x 2 block matrix. READ MORE