Sökning: "sparse matrices"

Visar resultat 1 - 5 av 25 avhandlingar innehållade orden sparse matrices.

  1. 1. Sparse Matrices in Self-Consistent Field Methods

    Författare :Emanuel Rubensson; Pawel Salek; Hans Ågren; Anders Niklasson; Axel Ruhe; KTH; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; sparse matrix; self-consistent field; Hartree-Fock; Density Functional Theory; Density Matrix Purification; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis is part of an effort to enable large-scale Hartree-Fock/Kohn-Sham (HF/KS) calculations. The objective is to model molecules and materials containing thousands of atoms at the quantum mechanical level. HF/KS calculations are usually performed with the Self-Consistent Field (SCF) method. LÄS MER

  2. 2. Quantum Chemistry for Large Systems

    Författare :Elias Rudberg; Pawel Salek; Christian Ochsenfeld; KTH; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; fast multipole method; density matrix purification; sparse matrices; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree-Fock calculations. LÄS MER

  3. 3. Parallelization of dynamic algorithms for electronic structure calculations

    Författare :Anton G. Artemov; Emanuel H. Rubensson; Maya Neytcheva; Bo Kågström; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; parallelization; task-based programming; matrix algorithms; sparse matrices; inverse factorization; localized computations; density matrix methods; electronic structure calculations; Scientific Computing; Beräkningsvetenskap;

    Sammanfattning : The aim of electronic structure calculations is to simulate behavior of complex materials by resolving interactions between electrons and nuclei in atoms at the level of quantum mechanics. Progress in the field allows to reduce the computational complexity of the solution methods to linear so that the computational time scales proportionally to the size of the physical system. LÄS MER

  4. 4. Bayesian methods for sparse and low-rank matrix problems

    Författare :Martin Sundin; Magnus Jansson; Saikat Chatterjee; Yoram Bresler; KTH; []

    Sammanfattning : Many scientific and engineering problems require us to process measurements and data in order to extract information. Since we base decisions on information,it is important to design accurate and efficient processing algorithms. This is often done by modeling the signal of interest and the noise in the problem. LÄS MER

  5. 5. Studies in Applied Data Structures

    Författare :Kurt Swanson; Institutionen för datavetenskap; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Systems engineering; Sparse Matrix; Suffix Tree; Roundness; Range searching; Data- och systemvetenskap; computer technology;

    Sammanfattning : The design of efficient data structures is of primary importance in creation of theoretical algorithms as well their more tangible descendants, computer programs. In this dissertation we study computational aspects of data structures and their respective algorithms from a theoretical viewpoint, which are however of direct importance in the implementation of solutions for real-world problems. LÄS MER