ab initio Dirac-Fock molecular theory

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• Dirac (program) — Dirac (named after Paul Dirac) is a relativistic ab initio quantum chemistry program. The full name is Program for Atomic and Molecular Direct Iterative Relativistic All electron Calculations , in short PAM Dirac. It is capable of calculating… …   Wikipedia

• Dirac (software) — Dirac (named after Paul Dirac) is a relativistic ab initio quantum chemistry program. The full name is Program for Atomic and Molecular Direct Iterative Relativistic All electron Calculations , in short PAM Dirac. It is capable of calculating… …   Wikipedia

• Hartree-Fock — In computational physics and computational chemistry, the Hartree Fock (HF) method is an approximate method for the determination of the ground state wavefunction and ground state energy of a quantum many body system.The Hartree Fock method… …   Wikipedia

• Density functional theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation theory …   Wikipedia

• Computational chemistry — is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of… …   Wikipedia

• History of chemistry — History of science …   Wikipedia

• Coupled Cluster — Theoretische Chemie ist die Anwendung nichtexperimenteller (üblicherweise mathematischer oder computersimulationstechnischer) Methoden zur Erklärung oder Vorhersage chemischer Phänomene. Daher beschäftigt sie sich in erster Linie mit der… …   Deutsch Wikipedia

• Korrelierte Rechnungen — Theoretische Chemie ist die Anwendung nichtexperimenteller (üblicherweise mathematischer oder computersimulationstechnischer) Methoden zur Erklärung oder Vorhersage chemischer Phänomene. Daher beschäftigt sie sich in erster Linie mit der… …   Deutsch Wikipedia

• Theoretische Chemie — ist die Anwendung nichtexperimenteller (üblicherweise mathematischer oder computersimulationstechnischer) Methoden zur Erklärung oder Vorhersage chemischer Phänomene. Daher beschäftigt sie sich in erster Linie mit der Entwicklung beziehungsweise… …   Deutsch Wikipedia

• Quantum chemistry — is a branch of theoretical chemistry, which applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behavior of atoms and molecules as pertaining to their reactivity is one …   Wikipedia

• Electronic band structure — In solid state physics, the electronic band structure (or simply band structure) of a solid describes ranges of energy that an electron is forbidden or allowed to have. It is due to the diffraction of the quantum mechanical electron waves in the… …   Wikipedia