Sökning: "density functional"

Visar resultat 1 - 5 av 189 uppsatser innehållade orden density functional.

  1. 1. Finite element density functional description of linear molecules

    Kandidat-uppsats, Linnéuniversitetet/Institutionen för fysik och elektroteknik (IFE)

    Författare :Malin Nygren; [2024]
    Nyckelord :;

    Sammanfattning : This report describes a project performed at Linnaeus University with the task of solving the Schrodinger equation for electrons in homonuclear diatomic molecules, using the finite element method in Python. The Schrodinger equation is solved for the hydrogen atom, nitrogen atom, hydrogen molecule and nitrogen molecule using a finite element method. LÄS MER

  3. 2. Implementation of Dyson equation to accelerate convergence in RS-LMTO-ASA code

    Master-uppsats, Uppsala universitet/Materialteori

    Författare :Elis Uebel; Viktor Frilén; [2024]
    Nyckelord :Density functional theory; Dyson equation;

    Sammanfattning : First-principle calculations is a key ingredient for us to understand, improve and design new materials. Density functional theory (DFT) [1] has proven to be a very powerful tool and a number of different versions exist depending on the problem at hand. LÄS MER

  4. 3. Method Development & Analysis of Seals using FEM

    Master-uppsats, KTH/Maskinkonstruktion

    Författare :Lovisa Svanborg Östlin; [2023]
    Nyckelord :FEM; guidelines; hyperelastic materials; hyperelastic material models; method development; seals; FEM; riktlinjer; hyperelastiska material; hyperelastiska materialmodeller; metodutveckling; tätningar;

    Sammanfattning : Hyperelasticity is a significant property of rubber, taken advantage of in engineering applications. A common application is the use of seals to prevent fluid transfer (liquid or gas) between solid regions. Volvo CE is often depending on external supplier when developing seals. LÄS MER

  5. 4. First principles investigation of the thermal conductivity of Zr, ZrC, and ZrN

    Master-uppsats, KTH/Fysik

    Författare :Daniel Karlsson; [2023]
    Nyckelord :Electron-phonon interaction; Density functional theory; Boltzmann transport equation; first-principles; thermal conductivity; electrical resistivity; Abinit; Phono3py; Elektron-fononväxelverkan; täthetsfunktionalteori; Boltzmanns transportekvation; värmeledningsförmåga; elektrisk resistivitet; Abinit; Phono3py;

    Sammanfattning : The thermal conductivity and electrical resistivity of Zr, ZrC, and ZrN were calculated using first-principles density functional theory (DFT) and the Boltzmann transport equation. The electron-phonon scattering was modeled via the self-energy relaxation time approximation (SERTA), and the phonon-phonon scattering via the analogous single-mode relaxation time approximation (SMRTA). LÄS MER

  7. 5. Tuning Photovoltaic Properties of Two-dimensional Molybdenum Disulfide by Alloying: An ab initio study

    Master-uppsats, KTH/Materialvetenskap

    Författare :Mochen Li; [2023]
    Nyckelord :Photovoltaic; Molybdenum disulfide; Absorption coefficient; ab initio material design; Fotovoltaisk; Molybdendisulfid; Absorptionskoefficient; ab initio materialdesign;

    Sammanfattning : Addressing the urgent need for innovative energy solutions amidst increasing environmental concerns, the focus on photovoltaic solar cells is intensifying. Currently limited by the Shockley-Queisser limit, conventional silicon-based solar cells offer a maximum power conversion efficiency of 32%. LÄS MER