Essays about: "Täthetsfunktionalteori"
Showing result 6 - 10 of 12 essays containing the word Täthetsfunktionalteori.
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6. Accelerating bulk material property prediction using machine learning potentials for molecular dynamics : predicting physical properties of bulk Aluminium and Silicon
University essay from Linköpings universitet/Teoretisk FysikAbstract : In this project machine learning (ML) interatomic potentials are trained and used in molecular dynamics (MD) simulations to predict the physical properties of total energy, mean squared displacement (MSD) and specific heat capacity for systems of bulk Aluminium and Silicon. The interatomic potentials investigated are potentials trained using the ML models kernel ridge regression (KRR) and moment tensor potentials (MTPs). READ MORE
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7. Using Machine Learning to Develop a Quantum-Accurate Inter-Atomic Potential for Large Scale Molecular Dynamics Simulations of Iron under Earth’s Core Conditions
University essay from KTH/FysikAbstract : Measurements of iron at extreme pressures do not agree on the melting temperature for conditions comparable with those believed to hold at Earth's core. To attempt to determine the stability of relevant lattices, simulations involving a huge amount of particles are needed. READ MORE
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8. Energy Decomposition Analysis of Neutral and Anionic Hydrogen Bonded Dimers Using a Point-Charge Approach
University essay from KTH/Tillämpad fysikalisk kemiAbstract : En stor samling dimolekylära vätebindningar med formen A – H … B, där AH är en alkyn, alkohol eller tiol och B = [Br–, Cl–, NH3, HCN] beräknas och utvärderas med Kohn-Sham täthetsfunktionalteori tillsammans med bassetet m062x/6-311+g(2df.2p). READ MORE
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9. First principles calculations of 2D materials
University essay from Uppsala universitet/MaterialteoriAbstract : In this project, Density Functional Theory as implemented in Quantum Espressois used to calculate the electronic structures of monolayers and bulk of MoS2and WTe2. The calculations are carried out for four different types of pseudopotentialsgenerated using PSlibrary. READ MORE
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10. Density Functional Theory for the Hubbard-Holstein model
University essay from Lunds universitet/Matematisk fysik; Lunds universitet/Fysiska institutionenAbstract : The physics of interacting many-body systems is a very complex and challenging subject. Therefore one in general needs to use simplified models and approximate methods for studying these systems theoretically. READ MORE
