Ab initio methods are computational techniques used in quantum chemistry and physics to predict molecular and material properties from first principles, without empirical parameters. They rely on solving the Schrödinger equation to determine electronic structure, making them essential for understanding and designing new materials at the atomic level.

Ab Initio Methods

Ab initio methods

computational techniques

Quantum chemistry is the branch of chemistry focused on the application of quantum mechanics to chemical systems, providing a theoretical framework for understanding molecular structure, bonding, and reactivity. It allows for the prediction of chemical properties and behaviors by solving the Schrödinger equation for atoms and molecules, often using computational methods to approximate solutions for complex systems.

quantum chemistry

Quantum physics is the branch of physics that deals with the behavior of matter and energy at the smallest scales, such as atoms and subatomic particles. It fundamentally challenges classical notions of determinism and locality, introducing concepts like wave-particle duality and quantum entanglement that have profound implications for technology and our understanding of reality.

Quantum Physics

Predict molecular properties

Predict material properties

First Principles thinking involves breaking down complex problems into their most basic, foundational elements and then building up solutions from there, free from any assumptions or existing frameworks. This approach encourages innovative thinking and problem-solving by questioning every aspect of a problem and reconstructing it from the ground up.

first principles

empirical parameters

The Schrödinger Equation is a fundamental equation in quantum mechanics that describes how the quantum state of a physical system changes over time. It is essential for understanding wave functions and predicting the behavior of particles at the quantum level, providing a mathematical framework for phenomena such as superposition and entanglement.

Schrodinger Equation

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.

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