Hartree-Fock-density-functional-theory methods

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• 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

• 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

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

• Ab initio quantum chemistry methods — are computational chemistry methods based on quantum chemistry.[1] The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.[2][3] The… …   Wikipedia

• Quantum chemistry composite methods — are ab initio post Hartree Fock methods in computational chemistry that aim for high accuracy by combining the results of several calculations. They combine methods with a high level of theory and a small basis set with methods that employ lower… …   Wikipedia

• Computational chemical methods in solid state physics — follow the same approach as they do for molecules, but with two differences. First, the translational symmetry of the solid has to be utilised, and second, it is possible to use completely delocalised basis functions such as plane waves as an… …   Wikipedia

• Computational chemical methods in solid-state physics — follow the same approach as they do for molecules, but with two differences. First, the translational symmetry of the solid has to be utilised, and second, it is possible to use completely delocalised basis functions such as plane waves as an… …   Wikipedia

• Theoretical chemistry — involves the use of physics to explain or predict chemical phenomena. In recent years, it has consisted primarily of quantum chemistry, i.e., the application of quantum mechanics to problems in chemistry. Theoretical chemistry may be broadly… …   Wikipedia

• Fragment molecular orbital — The fragment molecular orbital method (FMO) is a computational method that can compute very large molecular systems with thousands of atoms using ab initio quantum chemical wave functions. Introduction The fragment molecular orbital method (FMO)… …   Wikipedia

• Q-Chem — is an ab initio computational chemistry software program. [ Computational Chemistry , David Young, Wiley Interscience, 2001. Appendix A. A.2.7 pg 339, Q Chem ] Q Chem can perform a number of general quantum chemistry calculations, including… …   Wikipedia

• Stopping power (particle radiation) — In passing through matter, fast charged particles ionize the atoms or molecules which they encounter. Thus, the fast particles gradually lose energy in many small steps. Stopping power is defined as the average energy loss of the particle per… …   Wikipedia