Search for dissertations about: "exchange-correlation energy"
Showing result 1 - 5 of 27 swedish dissertations containing the words exchange-correlation energy.
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1. The many-electron energy in density functional theory : from exchange-correlation functional design to applied electronic structure calculations
Abstract : Att förutsäga egenskaper hos material och kemiska system är en viktig komponent för teoretisk och teknisk utveckling i fysik, kemi och biologi. Ett systems egenskaper styrs till stor del av dess elektrontillstånd. Datorprogram som baseras på täthetsfunktionalsteori kan beskriva elektronkonfigurationer mycket noggrant. READ MORE
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2. Interactions of molecules and solids within the density-functional theory
Abstract : .... READ MORE
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3. van der Waals Density Functionals
Abstract : Methods using local or semi local approximations (LDA, GGA etc.) for the exchange-correlation energy in the density-functional theory (DFT) do not include van der Waals interactions. READ MORE
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4. Van der Waals Interactions in Density Functional Theory
Abstract : Density functional theory is a very important method for calculating ground-state properties for atoms, molecules and solids. Albeit exact in principle, its implementation requires an approximation for the so-called exchange-correlation energy. READ MORE
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5. Interactions, initial states, and low-dimensional semiconductors
Abstract : This thesis is concerned with different aspects of quantum mechanical interactions. The first part of the thesis focuses on their effects in low-dimensional semiconductors; the second part on one of their applications: quantum algorithms, which utilize superpositions created from quantum mechanical interactions. READ MORE