Slater determinant

In quantum mechanics, a Slater determinant is an expression that describes the wave function of a multi-fermionic system that satisfies anti-symmetry requirements, and consequently the Pauli principle, by changing sign upon exchange of two electrons (or other fermions). Only a small subset of all possible fermionic wave functions can be written as a single Slater determinant, but those form an important and useful subset because of their simplicity. In quantum mechanics, a Slater determinant is an expression that describes the wave function of a multi-fermionic system that satisfies anti-symmetry requirements, and consequently the Pauli principle, by changing sign upon exchange of two electrons (or other fermions). Only a small subset of all possible fermionic wave functions can be written as a single Slater determinant, but those form an important and useful subset because of their simplicity. The Slater determinant arises from the consideration of a wave function for a collection of electrons, each with a wave function known as the spin-orbital χ ( x ) {displaystyle chi (mathbf {x} )} , where x {displaystyle mathbf {x} } denotes the position and spin of a single electron. A Slater determinant containing two electrons with the same spin orbital would correspond to a wave function that is zero everywhere. The Slater determinant is named for John C. Slater, who introduced the determinant in 1929 as a means of ensuring the antisymmetry of a wave function, although the wave function in the determinant form first appeared independently in Heisenberg's and Dirac's articles three years earlier. The simplest way to approximate the wave function of a many-particle system is to take the product of properly chosen orthogonal wave functions of the individual particles. For the two-particle case with coordinates x 1 {displaystyle mathbf {x} _{1}} and x 2 {displaystyle mathbf {x} _{2}} , we have This expression is used in the Hartree method as an ansatz for the many-particle wave function and is known as a Hartree product. However, it is not satisfactory for fermions because the wave function above is not antisymmetric under exchange of any two of the fermions, as it must be according to the Pauli exclusion principle. An antisymmetric wave function can be mathematically described as follows: This does not hold for the Hartree product, which therefore does not satisfy the Pauli principle. This problem can be overcome by taking a linear combination of both Hartree products: where the coefficient is the normalization factor. This wave function is now antisymmetric and no longer distinguishes between fermions (that is, one cannot indicate an ordinal number to a specific particle, and the indices given are interchangeable). Moreover, it also goes to zero if any two spin orbitals of two fermions are the same. This is equivalent to satisfying the Pauli exclusion principle. The expression can be generalised to any number of fermions by writing it as a determinant. For an N-electron system, the Slater determinant is defined as where in the final expression, a compact notation is introduced: the normalization constant and labels for the fermion coordinates are understood – only the wavefunctions are exhibited. The linear combination of Hartree products for the two-particle case can clearly be seen as identical with the Slater determinant for N = 2. It can be seen that the use of Slater determinants ensures an antisymmetrized function at the outset; other functions are automatically rejected. In the same way, the use of Slater determinants ensures conformity to the Pauli principle. Indeed, the Slater determinant vanishes if the set {χi} is linearly dependent. In particular, this is the case when two (or more) spin orbitals are the same. In chemistry one expresses this fact by stating that no two electrons with the same spin can occupy the same spatial orbital. In general, the Slater determinant is evaluated by the Laplace expansion. Mathematically, a Slater determinant is an antisymmetric tensor, also known as a wedge product.