Chemical Bonding From Plane Waves via Atomic OrbitalsКНИГИ » НАУКА И УЧЕБА
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.
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Chemical Bonding From Plane Waves via Atomic Orbitals 
