WebJun 15, 2024 · We present a formulation and implementation of the density functional theory (DFT)+U method within the framework of linear combination of numerical atomic … WebDensity Functional Theory (DFT) codes - FHI-aims, VASP, Siesta, Abinit, Elk, Quantum Espresso for DFT, DFT+U, Hybrid functionals, GW calculations Electronic, vibrational, magnetic, mechanical, elastic, thermal and optical properties of bulk material and heterostructures. • Materials Research Methods and Tools:

Uthpala Herath

WebFHI-aims supports DFT and different many-body theories, e.g., MP2, RPA or GW. The code is designed for massively parallel execution, including also (partial) GPU support. Learn more Our group contributes to the theoretical spectroscopy functionality of the code, in particular to the core-level GW and GW +BSE parts. CP2K program package WebFeb 20, 2024 · We implemented the popular Hubbard density-functional theory + U (DFT+U) method in its spherically averaged form in the all-electron, full-potential DFT code FHI … philander smith college career opportunities

Basics of Running FHI-aims - GitLab

WebIn this tutorial, you will learn about three methods that go beyond DFT: the many-body perturbation theory in the GW approach, the random-phase approximation (RPA), and the Bethe-Salpeter equation (BSE). These methods help to improve the predictive power of the numerical simulations, but at the expense of much higher computational costs. Web5 electrons for Ti and O atoms, respectively. The (TiO 2) 35 NP is included in a 20 20 40 Å supercell to give a vacuum gap of 11 Å in the x- and y-directions and 20 Å in the z … WebNov 1, 2009 · We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and materials properties from quantum-mechanical first principles. The full algorithmic framework described here is embodied in the Fritz Haber Institute “ab initio … philander smith college graduation 2022