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The second HK theorem defines an energy functional for the system and proves that the ground-state electron density minimizes this energy functional. In work that later won them the Nobel prize in chemistry, the HK theorem was further developed by Walter Kohn and Lu Jeu Sham to produce Kohn–Sham DFT (KS DFT).
The formal foundation of TDDFT is the Runge–Gross (RG) theorem (1984) [1] – the time-dependent analogue of the Hohenberg–Kohn (HK) theorem (1964). [2] The RG theorem shows that, for a given initial wavefunction, there is a unique mapping between the time-dependent external potential of a system and its time-dependent density.
Jacobus van 't Hoff (1852–1911), an influential theoretical chemist and the first winner of the Nobel Prize in Chemistry.. Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular ...
In chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. It was proposed early in the 20th century.
Hammond's postulate (or alternatively the Hammond–Leffler postulate), is a hypothesis in physical organic chemistry which describes the geometric structure of the transition state in an organic chemical reaction. [1] First proposed by George Hammond in 1955, the postulate states that: [2]
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.
Chemical reaction network theory is an area of applied mathematics that attempts to model the behaviour of real-world chemical systems. Since its foundation in the 1960s, it has attracted a growing research community, mainly due to its applications in biochemistry and theoretical chemistry.
This holds for any trial φ since, by definition, the ground state wavefunction has the lowest energy, and any trial wavefunction will have energy greater than or equal to it. Proof: φ can be expanded as a linear combination of the actual eigenfunctions of the Hamiltonian (which we assume to be normalized and orthogonal): ϕ = ∑ n c n ψ n ...