Quantum mechanics play a main role in the simulation of atoms and molecules . Using quantum mechanics means "correct" simulation for atoms and molecules. It is called " First Principle" or " ab initio " calculation.
First Principle is used both in physics and in chemistry. But their systems are different.
For example, Lead Free and First Principle Calculation was written to explain the result of First Principle.
NEXT Lead Free and First Principle CalculationTweet