Search for dissertations about: "multipoles"

Showing result 1 - 5 of 6 swedish dissertations containing the word multipoles.

  2. 1. Multipoles in Correlated Electron Materials

    Author : Francesco Cricchio; Lars Nordström; Peter Oppeneer; Igor Solovyev; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; correlated electrons; magnetic ordering; multipoles; actinides; hidden order; high temperature superconductors; Fe pnictides; electronic structure calculations; Condensed matter physics; Kondenserade materiens fysik; Superconductivity; Supraledning; Electronic structure; Elektronstruktur; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : Electronic structure calculations constitute a valuable tool to predict the properties of materials. In this study we propose an efficient scheme to study correlated electron systems with essentially only one free parameter, the screening length of the Coulomb potential. READ MORE

  4. 2. Theoretical Studies of Magnetism and Electron Correlation in Solids

    Author : Oscar Grånäs; Lars Nordström; Biplab Sanyal; Silke Biermann; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Magnetism; Superconductivity; Electron Correlation; DMFT; DFT; Actinides; multipoles; hidden order; magnetic anisotropy; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : This work presents new development and applications of ab-initio simulation tools for material science. Focus lies on materials with strong electronic correlation and strong spin-orbit coupling. READ MORE

  5. 3. Distorted Space and Multipoles in Electronic Structure Calculations

    Author : Fredrik Bultmark; Lars Nordström; Susanne Mirbt; Olle Eriksson; Sergej Savrasov; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; materials science; condensed matter theory; density functional theory; Magnetism; Atomic and molecular physics; Atom- och molekylfysik;

    Abstract : This thesis concerns methods for electronic structure calculations and some applications of the methods. The augmented planewave (APW) basis set and it’s relatives LAPW (linearised APW) and APW+lo (local orbitals) have been widely used for electronic structure calculations. READ MORE

  6. 4. A flexible and polarizable water model built on interpolated multipoles

    Author : Jonatan Öström; Lars Gunnar Moody Pettersson; Gábor Csányi; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Multipole; Regression; Polarization; Machine Learning; Molecular Dynamics; Water; Theoretical Physics; teoretisk fysik;

    Abstract : Water has a rich phase diagram with regions of meta-stability, the prime examples being super-cooled and super-heated liquid water.Below ca 50 °C, water exhibits unusual and not yet fully explained anomalous thermodynamic properties upon cooling, for example a minimum in compressibility at 46 °C, a minimum in heat capacity at 35 °C, a density maximum at 4 °C, and a compressibility maximum at -44 °C in the supercooled liquid, at ambient pressure. READ MORE

  7. 5. A first-principles approach to protein–ligand interaction

    Author : Pär Söderhjelm; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; solvation; exchange repulsion; polarizable force fields; polarization; molecular mechanics; quantum chemistry; intermolecular interactions; protein–ligand interaction;

    Abstract : It is still impossible to make an accurate, purely theoretical prediction of the free energy of a ligand binding to a protein in aqueous environment. The two main problems are the immense number of nuclear configurations contributing to the binding free energy and the impossibility to apply accurate quantum-chemical methods to such a large system, even for a single configuration. READ MORE