Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 4 of 4 for “"Orbital-free density functional theory"”.
-
Orbital-free density functional theory using higher-order finite differences
Density functional theory (DFT) is not only an accurate but also a widely used theory for describing the quantum-mechanical electronic structure of matter. In this approach, the intractable problem of interacting electrons is simplified to a tractable problem of non-interacting electrons moving in …
-
High-Throughput Ab Initio Phase Diagram Prediction
… at finite temperature, techniques relying on orbital-free density functional theory (DFT) and machine-learned inter- atomic potentials to calculate the forces used in phonon simulations are developed and analysed critically. Among them, machine learning is settled on as the most promising. It …
-
Visualising Energy Landscapes Through Manifold Learning
… systems of atoms described by first-principles density functional theory. Through the visualisations provided by SHEAP, key features of the energy landscapes considered are discussed and compared to one another. In addition, the number of dimensions required for SHEAP to faithfully depict the …
-
Using data-derived charge densities in electronic structure methods
… techniques to include data employ flexible functional forms, extending the applicability of such methods to a diverse range of physical quantities. Recently, interest in utilising data in total energy calculations has turned towards the electron density. With an electron density that is …