Hartree Fock Method

Herausgegeben:Miller, Frederic P.; Vandome, Agnes F.; McBrewster, John

• Broschiertes Buch

Produktbeschreibung

In computational physics and chemistry, the Hartree Fock (HF) method is an approximate method for the determination of the ground-state wave function and ground-state energy of a quantum many-body system. The Hartree Fock method assumes that the exact, N-body wave function of the system can be approximated by a single Slater determinant (in the case where the particles are fermions) or by a single permanent (in the case of bosons) of N spin-orbitals. By invoking the variational principle, one can derive a set of N-coupled equations for the N spin orbitals. Solution of these equations yields the Hartree Fock wave function and energy of the system, which are approximations of the exact ones. The Hartree Fock method finds its typical application in the solution of the electronic Schrödinger equation of atoms, molecules, and solids but it has also found widespread use in nuclear physics. (See Hartree Fock Bogolyubov for a discussion of its application in nuclear structure theory.) The rest of this article will focus on applications in electronic structure theory. The Hartree Fock method is also called, especially in the older literature, the self-consistent field method (SCF).

Produktdetails

• Verlag: Alphascript Publishing
• Seitenzahl: 72
• Englisch
• ISBN-13: 9786130628932
• ISBN-10: 6130628935
• Artikelnr.: 29739347