slides (pdf)

Ab-Initio Calculations – Standard Codes
Input:
● Coordinates and types of group of atoms
(molecule, crystal, crystal + defect, etc.)
Output:
● Solve quantum mechanical Schrödinger equation,
Hψ = Eψ ⇒ total energy of system
● Calculate forces on atoms, update positions
⇒ equilibrium configuration
⇒ thermal motion (MD),
vibrational properties
Computational Materials Science and Engineering
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