Chemical Bonding: From Plane Waves via Atomic Orbitals
Richard Dronskowski, "Chemical Bonding: From Plane Waves via Atomic Orbitals "
English | ISBN: 3111166538 | 2023 | 172 pages | PDF | 95 MB
English | ISBN: 3111166538 | 2023 | 172 pages | PDF | 95 MB
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
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