Search for dissertations about: "chunks"

Showing result 1 - 5 of 14 swedish dissertations containing the word chunks.

2. 1. Inverse factorization in electronic structure theory : Analysis and parallelization

   Author : Anton G. Artemov; Emanuel H. Rubensson; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Scientific Computing; Beräkningsvetenskap;

   Abstract : This licentiate thesis is a part of an effort to run large electronic structure calculations in modern computational environments with distributed memory. The ultimate goal is to model materials consisting of millions of atoms at the level of quantum mechanics. READ MORE

4. 2. Parallelization of dynamic algorithms for electronic structure calculations

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

   Abstract : 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. READ MORE

5. 3. Taming the Erratic : Representation and materialization in post-digital architectural design

   Author : Daniel Norell; Timothy Anstey; Ulrika Karlsson; Fredrik Nilsson; Claus Peder Pedersen; KTH; []
   Keywords : HUMANIORA; HUMANITIES; Representation; Materialization; Post-digital; Material simulation; Chunk; Arkitektur; Architecture;

   Abstract : This thesis investigates materialization and representation in contemporary architectural design practice. Due to cultural and technological shifts, the act of design is no longer squarely located in the abstract realms of drawings or digital geometries. READ MORE

6. 4. Efficient Density Matrix Methods for Large Scale Electronic Structure Calculations

   Author : Anastasia Kruchinina; Emanuel H. Rubensson; Elias Rudberg; David Bowler; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; electronic structure; linear scaling; density matrix; density functional theory; Hartree-Fock; recursive polynomial expansion; density matrix purification; eigenvectors; molecular orbitals; stopping criteria; inverse factorization; matrix sparsity; parallelization; Scientific Computing; Beräkningsvetenskap;

   Abstract : Efficient and accurate methods for computing the density matrix are necessary to be able to perform large scale electronic structure calculations. For sufficiently sparse matrices, the computational cost of recursive polynomial expansions to construct the density matrix scales linearly with increasing system size. READ MORE

7. 5. Crystallography in Four Dimensions : Methods and Applications

   Author : Gunilla Carlsson; Janos Hajdu; Dieter Oesterhelt; Vilmos Fülöp; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular biophysics; horseradish peroxidase; redox reactions; X-ray crystallography; haem catalysis; molecular movies; radiation damage; Molekylär biofysik; Molecular biophysics; Molekylär biofysik;

   Abstract : The four-electron reduction of dioxygen to water is the most exothermic non-photochemical reaction available to biology. A detailed molecular description of this reaction is needed to understand oxygen-based redox processes. Horseradish peroxidase (HRP) is a haem-containing redox enzyme capable of catalysing the reduction of dioxygen to water. READ MORE