Search for dissertations about: "Hartree-Fock"

Showing result 1 - 5 of 43 swedish dissertations containing the word Hartree-Fock.

  2. 1. Matrix Algebra for Quantum Chemistry

    Author : Emanuel H. Rubensson; Pawel Salek; Stefan Goedecker; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; linear scaling; reduced complexity; electronic structure; density functional theory; Hartree-Fock; density matrix purification; congruence transformation; inverse factorization; eigenvalues; eigenvectors; numerical linear algebra; occupied subspace; canonical angles; invariant subspace; Theoretical chemistry; Teoretisk kemi;

    Abstract : This thesis concerns methods of reduced complexity for electronic structure calculations.  When quantum chemistry methods are applied to large systems, it is important to optimally use computer resources and only store data and perform operations that contribute to the overall accuracy. READ MORE

  4. 2. Sparse Matrices in Self-Consistent Field Methods

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

    Abstract : 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. READ MORE

  5. 3. A study on the instabilities of the Hartree-Fock scheme

    Author : Jacques M. Calazans; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP;

    Abstract : .... READ MORE

  6. 4. General hartree-fock studies of the electron gas, model linear chains and chemisorption

    Author : Besnik Sykja; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP;

    Abstract : .... READ MORE

  7. 5. Gamow -Teller Beta Decay in Drip Line Nuclei

    Author : Fredrik Frisk; Matematisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; gravitation; relativity; proton drip line; Gamow-Teller giant resonance; beta decay; Hartree-Fock calculation; prolate; oblate; deformed nuclei; Tamm-Dancoff approximation; Mathematical and general theoretical physics; quantum mechanics; classical mechanics; statistical physics; thermodynamics; Matematisk och allmän teoretisk fysik; klassisk mekanik; kvantmekanik; relativitet; statistisk fysik; termodynamik; Fysicumarkivet A:1997:Frisk;

    Abstract : Before radioactive ion beams became available, the Gamow-Teller (GT) giant resonance was studied using charge-exchange reactions such as (p,n) and (He,t). In beta-stable nuclei, which can be used as targets, the GT giant resonance lies above the ground state of the mother nucleus. READ MORE