Density Functional Theory (DFT)

Quantum Chemistry

Quantum chemistry is the study of how quantum mechanics applies to chemical systems. It uses quantum mechanics to understand and predict the properties of molecules and their reactions. Key Characteristics / Core Concepts Applies quantum mechanics to chemical problems. Uses computational methods to solve Schrödinger equation (a fundamental equation in quantum mechanics) for molecules. Predicts … Read more

Computational Chemistry

Computational chemistry is the application of computer simulation and theoretical methods to solve chemical problems. It uses algorithms and software to predict and understand the behavior of molecules and materials. Key Characteristics / Core Concepts Utilizes quantum mechanics (the study of matter at the atomic and subatomic level) to model molecular systems. Employs various computational … Read more