Essays about: "Density Functional Theory"
Showing result 1 - 5 of 105 essays containing the words Density Functional Theory.
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1. Implementation of Dyson equation to accelerate convergence in RS-LMTO-ASA code
University essay from Uppsala universitet/MaterialteoriAbstract : 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. READ MORE
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2. First principles investigation of the thermal conductivity of Zr, ZrC, and ZrN
University essay from KTH/FysikAbstract : 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). READ MORE
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3. Tuning Photovoltaic Properties of Two-dimensional Molybdenum Disulfide by Alloying: An ab initio study
University essay from KTH/MaterialvetenskapAbstract : 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%. READ MORE
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4. Theoretical investigation of Co-dependence in magnetic high-entropy alloys
University essay from Luleå tekniska universitet/Institutionen för teknikvetenskap och matematikAbstract : High-entropy alloys (HEA) is a class of materials consisting of multiple principal elements that often crystallize in simple lattices such as body-centered cubic, face-centered cubic and hexagonal close-packed structures. Many HEAsexhibit exceptional mechanical properties, e.g. READ MORE
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5. Error propagation in nuclear models
University essay from Lunds universitet/Matematisk fysik; Lunds universitet/Fysiska institutionenAbstract : In this thesis we perform error analysis of a nuclear model based on density-functional theory developed in Lund. The Lund model allows us to perform calculations of nuclear spectra more efficiently by constructing a simple effective Hamiltonian reproducing the quadrupole deformation and pairing interaction strength parameters of a spherical Hartree-Fock reference functional. READ MORE