In ab initio MD methods the fitting of the potentials is eliminated. (Not completely, we do need the pseudopotentials for electronic structure calculations.) Ions are described by the Newton equations. For electrons approximations to the exact solution of the Schrödinger equation are used. These two levels of description are coupled. The first Ab initio MD paper was: R. Car and M. Parrinello, "Unified approach for MD and density-functional theory", Phys. Rev. Lett. 55, 2471 (1985). This was beginning of (now famous) the Car-Parrinello method. Some other (more, or less) ab initio techniques are tight-binding MD, Born-Oppenheimer MD, and quantum MD. Ab initio techniques are still at an initial stage of development. The final goal is to obtain a perfect computer description of all materials. Home page