Search for dissertations about: "DFT calculation"

Showing result 1 - 5 of 29 swedish dissertations containing the words DFT calculation.

  2. 1. Efficient Calculation of Nonlinear Spectroscopic Properties within the Time-Dependent Density Functional Theory Approximation

    Author : Karan Ahmadzadeh; Patrick Norman; Johannes Neugebauer; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Cubic response; DFT; Response theory; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : This thesis introduces a novel computational scheme tailored for efficient calculations of nonlinear spectroscopic observables. First, a derivation and implementation of an algorithm designed to harness the linearity of the Fock matrix construction in calculating two-photon absorption cross-sections within the self-consistent field approximation is presented. READ MORE

  4. 2. Ab initio modelling of alkali-ion battery electrolyte properties

    Author : Erlendur Jonsson; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Batteries; sodium salts; lithium salts; ab initio; DFT; electrolytes; anions;

    Abstract : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. READ MORE

  5. 3. Theoretical and Computational Studies on the Physics of Applied Magnetism : Magnetocrystalline Anisotropy of Transition Metal Magnets and Magnetic Effects in Elastic Electron Scattering

    Author : Alexander Edström; Jan Rusz; Olle Eriksson; Patrick Bruno; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Magnetism; Magnetic anisotropy; DFT; Permanent magnets; Electron vortex beams; Electron microscopy; Electron scattering; Multislice methods; Magnetism; magnetisk anisotropi; permanentmagneter; täthetsfunktionalteori; elektronmikroskopi; elektronvirvelstrålar; elektronspridningsteori; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : In this thesis, two selected topics in magnetism are studied using theoretical modelling and computational methods. The first of these is the magnetocrystalline anisotropy energy (MAE) of transition metal based magnets. In particular, ways of finding 3d transition metal based materials with large MAE are considered. READ MORE

  6. 4. Symmetry in Asymmetric Catalysis and Hydrogen Bond-Based Self-Assembly : Synthesis and Investigations

    Author : Yutang Li; Centrum för analys och syntes; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; asymmetric catalysis; bissalen; asymmetric ring opening; pseudo-Cs; hydrogen bonding; self-assembly; C3 symmety; trilactam; scXRD; solubility; epoxidation; rearrangement; Baeyer-Villiger reaction; transition state; DFT calculation; cyclodextrin; polyethylene glycol; amphiphilicity;

    Abstract : The thesis elaborates on four different projects focusing on synthesizing symmetry-related molecules and investigating their performance as catalysts for asymmetric catalysis or as monomers for hydrogen bond-based self-assembly.Chapter 2 describes a new method to desymmetrize a meso-ligand. READ MORE

  7. 5. Protein unfolding by interfaces and interactions between polycyclic aromatic hydrocarbons

    Author : Svetla Chakarova Käck; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; first-principles calculations; PAH; denaturation; protein-interface interactions; van der Waals interactions; lattice models; polycyclic aromatic hydrocarbons; DFT; density functional theory;

    Abstract : In order to theoretically study large and complex systems, a variety of approaches that can be categorized loosely as top-down or bottom-up are followed. While our vision is to bridge the gap between these approaches and use them together in multiscale materials modeling, the present thesis is limited to give examples of each type of approach in the study of soft-matter systems. READ MORE