Density Functional Theory (DFT) is a quantum mechanical modeling method used to investigate the electronic structure of many-body systems, particularly atoms, molecules, and solids. It simplifies the complex many-electron problem by focusing on electron density rather than wavefunctions, making it a powerful tool in computational chemistry and material science.

Density Functional Theory

quantum mechanical modeling method

The electronic structure of an atom or molecule describes the arrangement and energy of electrons in orbitals, which determines its chemical properties and behavior. Understanding electronic structure is crucial for predicting reactivity, bonding, and the spectroscopic characteristics of substances.

electronic structure

Many-body systems refer to systems composed of a large number of interacting particles, where the collective behavior cannot be easily deduced from the properties of individual components. Understanding these systems is crucial in fields like condensed matter physics, statistical mechanics, and quantum mechanics, as they exhibit complex phenomena such as phase transitions and emergent properties.

many-body systems

atoms

Molecules are the smallest units of a chemical compound that retain the composition and chemical properties of that compound, formed when two or more atoms join together chemically. They play a crucial role in the structure and function of all matter, from the simplest gases to the most complex biological organisms.

molecules

solids

many-electron problem

Electron density refers to the probability distribution of electrons in a molecule or atom, providing critical insights into chemical bonding and molecular structure. It is a fundamental concept in quantum chemistry and is often visualized using electron density maps to understand reactivity and interaction sites within molecules.

electron density

Wavefunctions are mathematical descriptions of the quantum state of a system, encapsulating all the information about a particle's position and momentum. They are central to quantum mechanics, with their squared magnitude representing the probability density of finding a particle in a given space.

wavefunctions

Computational chemistry uses computer simulations to solve chemical problems, providing insights into molecular structures, dynamics, and interactions that are often inaccessible through experimental methods alone. It bridges quantum chemistry, molecular modeling, and statistical mechanics to predict chemical behavior and inform experimental design.

computational chemistry

Material science is an interdisciplinary field focused on understanding and manipulating the properties of matter to develop new materials with specific, desirable characteristics. It integrates principles from physics, chemistry, and engineering to innovate in areas such as electronics, nanotechnology, and biomaterials.

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