Document 13385327

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Algorithm Development in Density Functional Theory While many properties of materials can be obtained from existing density functional theory calculations, there are many properties that haven’t yet been included in existing programs. I will discuss algorithm development in the van Schilfgaarde linear muffin tin orbital (LMTO) that I have added and will also show how these additions can be used to study new properties of materials. I will first discuss the addition of LDA+U that adds a Hubbard U correction to DFT calculations. LDA+U can reproduce the experimental positions of highly localized orbitals, such as 4f orbitals in rare-­‐earth systems. Calculations of rare-­‐earth nitrides show that the correct band structure also needs proper understanding of how the crystal symmetry affects the splitting of the 4f states. The second part of the talk will be about a correction called the Dilute Localized Moment (DLM) method. In the DLM method several magnetic states are calculated at different angles with respect to some arbitrary direction in space. These solutions are then averaged using temperature dependent weights to obtain the magnetization as a function of temperature (with no temperature dependence of the Hamiltonian or wave functions). I will show a series of calculations for some transition metal systems to test this method. 
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