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In quantum chemistry, the quantum theory of atoms in molecules (QTAIM), sometimes referred to as atoms in molecules (AIM), is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function.
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. [1]
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.
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 mechanics is a fundamental theory that describes the behavior of nature at and below the scale of atoms. [2]: 1.1 It is the foundation of all quantum physics, which includes quantum chemistry, quantum field theory, quantum technology, and quantum information science.
The development of ACES II began in early 1990 in the group of Professor Rodney J. Bartlett at the Quantum Theory Project (QTP) of the University of Florida in Gainesville. There, the need for more efficient codes had been realized and the idea of writing an entirely new program package emerged.
Electron correlation energy in terms of various levels of theory of solutions for the Schrödinger equation. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants.
The quantum hydrodynamic equation is an equation in Bohmian mechanics, which, it turns out, has a mathematical relationship to classical fluid dynamics (see Madelung equations). Some common experimental applications of these studies are in liquid helium ( 3 He and 4 He ), and of the interior of neutron stars and the quark–gluon plasma .
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