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Density functional theory ( DFT ) methods are often considered to be ab initio methods for determining the molecular electronic structure, even though many of the most common functionals use parameters derived from empirical data, or from more complex calculations.
In DFT, the total energy is expressed in terms of the total one-electron density rather than the wave function.
In this type of calculation, there is an approximate Hamiltonian and an approximate expression for the total electron density.
DFT methods can be very accurate for little computational cost.
Some methods combine the density functional exchange functional with the Hartree – Fock exchange term and are known as

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