Overview

Quantum methods that are described as ab initio do not require experimental or prior knowledge of the system under consideration, and parameters adjusted to experimental results are not used. Therefore, ab initio methods seek to predict the properties of materials by solving quantum mechanics equations, without using adjustable variables. The laws of quantum mechanics and knowledge of the chemical species of the atoms under consideration are sufficient to calculate, in principle, any physical observable. The calculations are generally more complex than semi-empirical methods and require significant computing resources. Ab initio calculations are derived either from Hartree-Fock (or post-Hartree-Fock) methods using the wave function to describe the quantum system, or from density functional theory, which uses density.

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