Quick start to performing ab-initio simulations | VASP Lecture

Описание к видео Quick start to performing ab-initio simulations | VASP Lecture

Marie-Therese Huebsch presents an introduction to density functional theory (DFT) as formulated by Hohenberg, Kohn and Sham and covers the many layers of approximations, tricks and tips required to ultimately yield a formulation of the quantum mechanical problem of finding the electronic ground state that is computationally feasible. In the end, you will know how to obtain the total energy, stress tensor and forces from a DFT ground state, but also how to compute common properties like the band structure and density of states.

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