Ab initio molecular orbital calculations for chemists; A bibliography of ab initio molecular wave functions (Richards, W.G.; Horsely, J.A.)

Ab initio molecular orbital theory

Ab-Initio Molecular Dynamics

Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. Th...

Ab initio molecular dynamics.

In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced. On the application, the emphasis was on the aqueous systems and chemical reactions. The bioc...

Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree-Fock Wave Functions with Molecular Mechanics

The generalized hybrid orbital (GHO) method provides a way to combine quantum mechanical (QM) and molecular mechanical (MM) calculations on a single molecular system or supramolecular assembly by providing an electrostatically stable connection between the QM portion and the MM portion. The GHO method has previously been developed for semiempirical molecular orbital calculations, on the basis o...

Ab-initio Green’s Functions Calculations of Atoms

The Faddeev random phase approximation (FRPA) method is applied to calculate the ground state and ionization energies of simple atoms. First ionization energies agree with the experiment at the level of ∼10 mH or less. Calculations with similar accuracy are expected to provide information required for developing the proposed quasiparticle-DFT method.