Sökning: "Ab initio random structure searching"

Hittade 2 avhandlingar innehållade orden Ab initio random structure searching.

  1. 1. Computational Studies of Hydrogen Storage Materials : Physisorbed and Chemisorbed  Systems

    Författare :Pornjuk Srepusharawoot; Rajeev Ahuja; Puru Jena; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Ab initio molecular dynamics; Ab initio random structure searching; Hydrogen storage materials; Alkaline earth dicarbide; Condensed matter physics; Kondenserade materiens fysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : This thesis deals with first-principles calculations based on density functional theory to investigate hydrogen storage related properties in various high-surface area materials and the ground state crystal structures in alkaline earth dicarbide systems. High-surface area materials have been shown to be very promising for hydrogen storage applications owing to them containing numerous hydrogen adsorption sites and good kinetics for adsorption/desorption. LÄS MER

  3. 2. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials

    Författare :Thanayut Kaewmaraya; Rajeev Ahuja; Scheicher Ralph; Naurang Saini; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Pressure-induced phase transitions; Ab-initio molecular dynamic; hybrid functional; Ab-initio random structure searching; Phase change material; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. LÄS MER