Sökning: "Radial Basis Functions"

Visar resultat 11 - 12 av 12 avhandlingar innehållade orden Radial Basis Functions.

  1. 11. Metal Hydrogen Interaction and Structural Characterization of Amorphous Materials from first principles

    Författare :Robert Johansson; Ralph Scheicher; Olle Eriksson; Rajeev Ahuja; Peter Mohn; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; hydrogen; vanadium; zintl; laves; strain; diffusion; amorphous; dft; molecular dynamics; md; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : In this thesis, first-principles calculations based on density functional theory have been employed to investigate metal hydrogen interaction in transition, p-block and rare earth metals. Furthermore, the accuracy of the stochastic quenching method was tested in describing the structure of amorphous Fe(1-x)Zrx. LÄS MER

  3. 12. Simulation of Core-Level Spectra of H-bonded Systems

    Författare :Iurii Zhovtobriukh; Lars G.M. Pettersson; Anders Nilsson; Marcus Lundberg; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; water; x-ray absorption; non-resonant x-ray emission; damped linear response theory; time-dependent density functional theory; semi-classical approximation to Kramers-Heisenberg formula; Reverse Monte-Carlo; kemisk fysik; Chemical Physics;

    Sammanfattning : The thesis consists of three related projects where attempts have been made to simulate X-Ray Absorption (XAS) spectra of water and hexagonal ice, static non-resonant X-ray Emission (XES) spectrum of water and to apply the semi-classical approximation to Kramers-Heisenberg formula (SCKH) formalism to calculate the non-resonant XES spectrum of water and methanol. The first project is devoted to an investigation of the performance of damped response theory in combination with the DFT electronic structure method (CPP-DFT) in XAS spectrum simulations of liquid water. LÄS MER