Slides - International Centre for Theoretical Sciences
Slides - International Centre for Theoretical Sciences
Slides - International Centre for Theoretical Sciences
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Chemistry:<br />
Structure:<br />
Total Energy Function<br />
Z I: Atomic numbers of atoms in a given material<br />
R I: Atomic positions of atoms in a given materia<br />
Quantum Mechanics Electrostatic Energy<br />
el<br />
E ( Z , R ) E ( Z , R ) E ( Z , R<br />
tot I I G I I Coulomb I I<br />
Minimum energy state of electrons<br />
ion<br />
•Interatomic potential<br />
•Hamiltonian of a collection of atoms<br />
20<br />
)