Numerical Simulations in Computational Chemistry

Numerical simulation involves creating virtual computer models to analyze and predict the behavior of complex physical systems, products, or processes under various conditions.

It is used to simulate, visualize, and optimize systems that are too complex, expensive, or dangerous to test in real life and reduces the need for costly physical prototyping in industries like aerospace, automotive, and manufacturing.

Molecular Dynamics (MD)

Molecular Dynamics is about tracking how molecules move over time. Computer starts with a bunch of atoms in certain positions and apply physics rules like Newton’s laws of motion to calculates how each atom pushes or pulls on its neighbors every tiny fraction of a second.

Monte Carlo Methods

Monte Carlo methods meanwhile work differently, it don’t care about time at all. Instead, it use random sampling to explore the possible shapes or configurations a molecule can take, then average the properties we care about like energy. The simulation naturally spends more time in low-energy states and after enough steps we get thermodynamic averages without ever simulating the actual motion.