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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
Quantum computational chemistry is an emerging field that exploits quantum computing to simulate chemical systems. Despite quantum mechanics' foundational role in understanding chemical behaviors, traditional computational approaches face significant challenges, largely due to the complexity and computational intensity of quantum mechanical equations.
There is a debate about the status of computation within the scientific method. [4] Sometimes it is regarded as more akin to theoretical physics; some others regard computer simulation as "computer experiments", [4] yet still others consider it an intermediate or different branch between theoretical and experimental physics, a third way that supplements theory and experiment.
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 2 ]
Applications of quantum mechanics include explaining phenomena found in nature as well as developing technologies that rely upon quantum effects, like integrated circuits and lasers. [ note 1 ] Quantum mechanics is also critically important for understanding how individual atoms are joined by covalent bonds to form molecules .
A computer experiment or simulation experiment is an experiment used to study a computer simulation, also referred to as an in silico system. This area includes computational physics , computational chemistry , computational biology and other similar disciplines.
Applied physics is the application of physics to solve scientific or engineering problems. It is usually considered a bridge or a connection between physics and engineering . "Applied" is distinguished from "pure" by a subtle combination of factors, such as the motivation and attitude of researchers and the nature of the relationship to the ...
Ways to study a system. The term computational scientist is used to describe someone skilled in scientific computing. Such a person is usually a scientist, an engineer, or an applied mathematician who applies high-performance computing in different ways to advance the state-of-the-art in their respective applied disciplines in physics, chemistry, or engineering.
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