Fock matrix

（重定向自Fock operator）

In the Hartree–Fock method of quantum mechanics, the Fock matrix is a matrix approximating the single-electron energy operator of a given quantum system in a given set of basis vectors.

It is most often formed in computational chemistry when attempting to solve the Roothaan equations for an atomic or molecular system. The Fock matrix is actually an approximation to the true Hamiltonian operator of the quantum system. It includes the effects of electron-electron repulsion only in an average way. Importantly, because the Fock operator is a one-electron operator, it does not include the electron correlation energy.

单词	Fock operator
释义	Fock operator 英语百科 Fock matrix （重定向自Fock operator） In the Hartree–Fock method of quantum mechanics, the Fock matrix is a matrix approximating the single-electron energy operator of a given quantum system in a given set of basis vectors. It is most often formed in computational chemistry when attempting to solve the Roothaan equations for an atomic or molecular system. The Fock matrix is actually an approximation to the true Hamiltonian operator of the quantum system. It includes the effects of electron-electron repulsion only in an average way. Importantly, because the Fock operator is a one-electron operator, it does not include the electron correlation energy.
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