Название: Chemical Bonding From Plane Waves via Atomic Orbitals
Автор: Dronskowski R
Издательство:De Gruyter Textbook
Год: 2023
Формат: PDF
Страниц:185
Размер: 10,2 МБ
Язык: English

Modern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination. Despite being numerically efficient, it does not allow for chemical conclusions unless the electronic structure is unitarily transformed into atomic orbitals. This primer for chemists and as well for physicists and engineers shows how to simply extract the chemistry and, hence, truly understand a plethora of real-world materials

Explains basic quantum chemistry of solids.
Teaches chemical thinking and important general-chemistry treats.
Covers numerous real-world materials.